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In the title compound, C27H30N2O4, the pyrrolidine ring adopts a twisted conformation. The indoline ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 81.7 (8)°. In the crystal, molecules are linked into centrosymmetric dimers with graph-set motif R22(16) via pairs of C—HO hydrogen bonds. The terminal ethyl group of the ester group is disordered over two sets of sites, with a site-occupancy ratio of 0.587 (11):0.413 (11).
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In the title compound, C26H31NO4, the five-membered rings of the central pyrrolizine system adopt N-envelope conformations. The ethyl acetate group adopts an extended conformation. The dihedral angle between the benzene rings is 36.6 (1)°. In the crystal, C—HO hydrogen bonds form a zigzag chain running along the b-axis directions. The crystal structure is futher consolidated by C—Hπ interactions.
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In the title compound, C22H14S, the r.m.s. deviation from the mean plane of the four-fused-ring naphthothiophene unit is 0.056 Å. The dihedral angle between the naphthothiophene plane and the pendant phenyl ring is 67.24 (6)°. In the crystal, weak C—Hπ and π–π stacking [minimum centroid–centroid separation = 3.7466 (10) Å] interactions are observed, which together lead to (010) sheets.
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The asymmetric unit of the title compound, C10H8O3, contains two independent molecules, both of which are almost planar (r.m.s deviations for all non-H atoms of 0.044 and 0.053 Å). The dihedral angles between the benzene ring and the prop-1-yne group are 3.47 (1) and 3.07 (1)° in the two molecules, and the prop-1-yne groups adopt extended conformations. In each molecule, an intramolecular O—HO hydrogen bond involving the OH and aldehyde substituents forms an S(6) ring. In the crystal, molecules are linked into cyclic centrosymmetric dimers via C—HO hydrogen bonds, generating R22(14) ring motifs. The crystal structure is further stabilized by aromatic π–π stacking interactions between the benzene rings [centroid–centroid distances = 3.813 (2) and 3.843 (2) Å]
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In the title compound, C26H22F2O2, the cyclopropane ring makes dihedral angles of 47.6 (2), 51.3 (2) and 63.9 (2)° with the 2-fluoro-substituted phenyl ring, the unsubstituted phenyl ring and the 4-fluoro-substituted phenyl ring, respectively. There is a short C—HF contact in the molecule. In the crystal, weak C—HF hydrogen bonds lead to chains of molecules extending along the b-axis direction.
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In the title compound, C26H22ClFO2, the cyclopropane ring makes dihedral angles of 45.7 (2), 49.0 (2) and 65.2 (2)° with the fluoro-substituted phenyl ring, the benzene ring and the chloro-substituted phenyl ring, respectively. The F and Cl atoms deviate by 0.0307 (11) and 0.0652 (6) Å, respectively, from the planes of the phenyl rings to which they are attached. In the crystal, molecules are linked by C—HF hydrogen bonds, forming chains along the b axis.
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The asymmetric unit of the title compound, C18H14ClNO3, contains two independent molecules (A and B). In both molecules, the cyclohexanone ring has a chair conformation. The dihedral angles between the pyran ring and the pyridine and chlorophenyl rings are 2.13 (9) and 2.19 (9)°, respectively, in A, and 0.82 (9) and 1.93 (9)°, respectively, in B. The carbonyl O atoms deviate from the pyran and benzene rings to which they are attached by −0.092 (2) and 0.064 (2) Å, respectively, in A, and by −0.080 (2) and −0.063 (2) Å, respectively, in B. In the crystal, the A molecules are linked via C—HO hydrogen bonds, forming double-stranded chains along [100]. They lie parallel to the double-stranded chains formed by the B molecules, which are also linked via C—HO hydrogen bonds. The chains stack up the c axis in an –A–A–B–B–A–A– manner, with a number of π–π interactions involving A and B molecules; the centroid–centroid distances vary from 3.4862 (11) to 3.6848 (11) Å
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In the title compound, C18H15NO3, the fused benzopyran and pyridine rings are essentially coplanar [r.m.s. deviation = 0.0533 Å with a maximum deviation of 0.080 (1) Å for a benzene C atom]. The cyclohexanone ring adopts an envelope conformation with the dimethyl-substituted C atom 0.660 (2) Å out of the plane formed by the remaining ring atoms (r.m.s. deviation = 0.0305 Å). The dihedral angle between the mean planes of the pyran and cyclohexanone rings is 12.95 (6)°. In the crystal, molecules are linked via C—HO hydrogen bonds, leading to chains running along [011].
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In the title compound, C34H32N2O7, the furan ring adopts a twist conformation and both the pyrrolidine rings adopt envelope conformations with O and C as flap atoms. The β-lactam ring makes a dihedral angles of 80.20 (10)° with the furan ring, of 75.55 (10)° with the pyrrolidine ring, of 12.26 (10)° with the methoxyphenyl ring and of 73.77 (13)° with the phenyl ring. The O atom attached to the β-lactam ring deviates by 0.0385 (13) Å from the ring plane. The molecular conformation is stabilized by intramolecular O—HN and C—HO hydrogen bonds. The packing of the crystal is stabilized by intermolecular C—HO hydrogen bonds, which form a chain running along the b axis.
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In the title compound, [Fe(C5H5)(C32H24N3OS)], both the thiazolidine ring and the pyrrolidine ring adopt an envelope conformation, with the S atom and the phenyl-bearing C atom, respectively, as the flaps. The thiazolidine ring mean plane makes a dihedral angle of 59.08 (11)° with the pyrrolidine ring mean plane, which in turn makes a dihedral angle of 83.40 (10)° with the cyclopentane ring, indicating that the latter two rings are almost orthogonal to one another. In the crystal, a pair of C—HO hydrogen bonds link the molecules forming inversion dimers. The dimers are linked via π–π interactions [centroid–centroid distance = 3.7764 (10) Å] involving the quinoxaline moieties forming chains propagating along [1-10].
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In the title compound, [Fe(C5H5)(C32H23FN3OS)], both the thiazolidine ring and the pyrrolidine ring adopt a twist conformation on the N—C(H) bridging bond. Their mean planes are inclined to one another by 10.05 (10)°, and they make dihedral angles of 82.09 (10) and 89.67 (11)°, respectively, with the cyclopentane ring. The F atom deviates by −0.0238 (2) Å from the benzene ring to which it is attached. In the crystal, molecules are linked by a pair of C—HO hydrogen bonds, forming inversion dimers.
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In the title compound, [Fe(C5H5)(C33H25BrN3O)], the fused four-ring system, 11H-indeno[1,2-b]quinoxaline is essentially planar, with a maximum deviation of 0.087 (3) Å from the least-squares plane of the attached benzene ring. The pyrrolidine rings adopt envelope conformation and make a dihedral angle of 51.76 (19)° with each other. The cyclopentadiene rings of the ferrocenyl moiety have an eclipsed conformation. The Br atom deviates by 0.0190 (9) Å from the attached benzene ring. The molecular structure features an intramolecular C—HN interaction, which generates an S(8) ring motif. The crystal packing features C—HO interactions, which generate R22(18) centrosymmetric dimers, as well as C—Hπ interactions.
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In the title compound, C14H8Cl2N4O2, the pyrazine rings are orthogonal to the benzene ring, making dihedral angles of 88.42 (8) and 89.22 (8)°. The Cl atoms attached to the pyrazine rings deviate by −0.0597 (5) and 0.0009 (5) Å from the ring plane. The crystal structure features C—HN hydrogen bonds.
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In the title compound, C18H23N5, the imidazole ring makes a dihedral angles of 3.96 (8) and 19.02 (8)°, respectively, with the pyrazine and benzene rings while the dihedral angle between the pyrazine and benzene rings is 16.96 (7)°. In the crystal, molecules are linked via N—HN hydrogen bonds, forming chains along [010]. These chains are linked by C—HN hydrogen bonds, forming two-dimensional networks lying parallel to (001).
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In the title molecular salt, C18H22NO+·C7H7O3S−, the dihedral angle between the aromatic rings in the cation is 10.00 (9)°; its alkyl side chain adopts an extended conformation. In the crystal, weak C—HO and π–π [centroid–centroid distance = 3.7658 (17) Å] interactions link the components, generating a three-dimensional network.
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The molecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intramolecular C—HO and C—HCl hydrogen bonds. The thiazole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N—C bond involving the spiro C atom. The β lactam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean planes of the thiazole and pyrrolidine rings, respectively. The thiazole ring mean plane makes dihedral angles of 23.79 (13) and 70.88 (13) ° with the pyrrolidine and cyclopentane rings, respectively, while the pyrrolidine ring makes a dihedral angle of 85.63 (13)° with the cyclopentane ring. The O atom attached to the β lactam ring deviates from its mean plane by 0.040 (2) Å, while the O atom attached to the cyclopentane ring deviates from its mean plane by 0.132 (2) Å. In the crystal, molecules are linked by C—HO hydrogen bonds, forming chains along [010], and C—Hπ and π-π interactions [centroid-centroid distance = 3.6928 (17) Å].
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In the title compound, C16H10Cl2N4O4, the pyrazine rings make dihedral angles of 67.82 (9) and 75.91 (9)° with the benzene ring, while the dihedral angle between the pyrazine rings is 44.69 (10)°. The methoxycarbonyl group makes a dihedral angle of 16.82 (8)° with the benzene ring to which it is attached. In the crystal, C—HO hydrogen bonds link the molecules, forming chains running along the ab plane.
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In the title compound, C9H13N3O3, the morpholine ring adopts a chair conformation and its mean plane makes a dihedral angle of 68.00 (11)° with the pyridazine ring. The carbonyl O atom deviates from the plane of the pyridazine ring by 0.0482 (12) Å. An intramolecular C—HO hydrogen bond occurs. In the crystal, molecules are linked by O—HO and C—HO hydrogen bonds, forming chains along [1-10].
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In the title compound, C16H16N2O, the phenyl and 2-aminophenyl rings are almost perpendicular to one another, with a dihedral angle of 82.77 (8)°. There is an intramolecular N—HO hydrogen bond in the molecule. In the crystal, molecules are linked via N—HO hydrogen bonds forming chains along [001]. There are also C—Hπ interactions present, linking the chains to form a three-dimensional structure.
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In the title salt, C6H10N3O2+·C7H7O3S−, the imidazole ring makes a dihedral angle of 70.93 (12)° with the plane of the toluene ring. In the crystal, the ions are linked via N—HO and weak C—HO hydrogen bonds forming two-dimensional networks lying parallel to (001). These networks are linked via C—Hπ interactions, forming a three-dimensional structure.
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In the title compound, C16H12F2O3, the plane of the phenyl ring makes a dihedral angle of 3.22 (8)° with that of the benzene ring. The molecule has an E conformation about the C=C bond. In the crystal, molecules are linked via pairs of O—HO hydrogen bonds, forming inversion dimers which are further consolidated by a pair of C—HO hydrogen bonds. The dimers are linked via C—HO hydrogen bonds, forming columns along the b-axis direction.
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The asymmetric unit of the title compound, C16H10N2O2, contains one half-molecule, the complete molecule being generated by twofold rotation symmetry. The plane of the pyrazine ring forms a dihedral angle of 64.87 (6)° with that of the benzene ring, and the planes of the two benzene rings are inclined to one another by 54.20 (6)°. The O atom deviates from the plane of the benzene ring by 0.1549 (8) Å. There are no significant intermolecular interactions in the crystal.
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The asymmetric unit of the title compound, C14H8Cl2N4O2, contains one half-molecule, the complete molecule being generated by the operation of a twofold rotation axis. The Cl atom deviates significantly from the plane of the pyrazine ring [0.0215 (4) Å]. The central benzene ring makes a dihedral angle of 72.82 (7)° with the plane of the pyrazine ring.
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In the title compound, C26H22ClFO2, the cyclopropane ring is disordered over two orientations, with site-occupancy factors of 0.64 (2) and 0.36 (2). The major occupancy component of the cyclopropane ring makes dihedral angles of 47.6 (7), 50.4 (7) and 65.4 (7)° with the fluoro-, chloro- and unsubstituted benzene rings, respectively [the corresponding values for the minor occupancy component are 47.6 (12), 51.0 (12) and 60.9 (12)°]. An intramolecular C—HO hydrogen bond occurs. The F and Cl atoms deviate by 0.0508 (12) and 0.0592 (7) Å from the planes of their attached benzene rings. In the crystal, C—HF hydrogen bonds link the molecules into chains along the b-axis direction.
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In the title compound, C21H23NO3S, both the thiazole and oxazolidine rings adopt twist conformations. The mean plane of the thiazole ring makes a dihedral angle of 61.02 (7)° with the oxazolidine ring mean plane, and dihedral angles of 22.72 (6) and 75.07 (6)° with the benzene rings. The benzene rings are almost perpendicular to one another, making a dihedral angle of 89.14 (6)°. There are bifurcated intramolecular C—HO hydrogen bonds in the molecular structure. In the crystal, molecules are linked via C—Hπ interactions, forming chains propagating along [100].
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In the title compound, C19H19NO3S, the thiazole and oxazolidine rings each adopt an envelope conformation, with the S and O atoms as the respective flap atoms. The thiazole and oxazolidine rings (all atoms) make a dihedral angle of 66.39 (11)° while the phenyl rings subtend a dihedral angle of 22.71 (10)°.
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In the title molecular salt, C6H9N2+·C7H4NO4−, the original pyridine N atom of 2-amino-4-methylpyridine is protonated and the carboxylic acid group of nitrobenzoic acid is deprotonated. In the crystal, the ions are linked by N—HO hydrogen bonds, forming chains propagating along [001]. The chains are linked via C—HO hydrogen bonds, forming two-dimensional networks lying parallel to the bc plane.
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In the title compound, C16H16Cl2N4, the imidazole ring mean plane makes a dihedral angle of 70.01 (1)° with the phenyl ring. The Cl atoms deviate by −0.0472 (6) and 0.0245 (8) Å from the plane of their attached benzene ring. In the crystal, molecules are linked via pairs of C—HN hydrogen bonds, forming inversion dimers.
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In the title compound, C28H25N3O4, the central pyrrolidine ring adopts adopts an envelope conformation with the N atom as the flap and the piperidine ring adopts a chair conformation. The pendant pyrrolidine ring is almost planar (r.m.s. deviation = 0.008 Å). An intramolecular C—HO interaction closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N—HO hydrogen bonds generate R22(8) loops.
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In the title adduct, C6H5NO3·0.5C4H10N2, the piperazine ring possesses inversion symmetry and has a chair conformation. Its mean plane makes a dihedral angle of 65.45 (7)° with the 4-nitrophenol ring. In the crystal, the piperazine ring is linked to two 4-nitrophenol molecules via O—HN hydrogen bonds. The molecules are also linked via bifurcated N—H(O,O) hydrogen bonds involving the NO2 O atoms, forming a two-dimensional network lying parallel to (102). The networks are linked via C—HO hydrogen bonds, forming a three-dimensional structure.
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In the title compound, C29H23N3O4, the 2-methylpyrrolidine ring adopts a twist conformation on the N—C bond involving the spiro C atom, while the hydropyran ring adopts an envelope conformation with the methine C atom bonded to the O atom as the flap. The mean plane of the indoline-2-one ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 89.73 (8)°. The latter ring makes dihedral angles of 47.80 (8) with the naphthalene ring system and 32.38 (8)° with the hydropyran ring mean plane. There is an intramolecular C-HO hydrogen bond involving the indoline-2-one O atom. In the crystal, adjacent molecules are linked via N—HO hydrogen bonds, forming chains propagating along [100]. The chains are linked via weak C—HO hydrogen bonds, forming two-dimensional networks, lying parallel to (101), and consolidated by C—Hπ interactions.
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In the title compound, C29H27N3O5, the hydropyran ring adopts an envelope conformation with the methine C atom bearing the para-methoxybenzene ring as the flap. The central pyrrolidine ring has a twist conformation on the N—C bond involving the spiro C atom. The piperidine ring adopts a chair conformation. An intramolecular C—HO contact closes an S(7) ring. In the crystal, inversion dimers linked by C—HO interactions generate R22(18) loops and N—HO hydrogen bonds connect the dimers into [100] chains.
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In the title compound, C16H17ClO, the cyclohexene ring adopts a half-chair conformation and the best plane through the six ring atoms makes a dihedral angle of 6.69 (7)° with the chlorophenyl ring. In the crystal, pairs of C—HO hydrogen bonds link the molecules into centrosymmetric R22(20) dimers. The dimers are linked into an infinite chains along the b-axis direction by further C—HO hydrogen bonds.
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In the title compound, C20H18O7, the dioxolane ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap, and its mean plane makes a dihedral angle of 73.25 (2)° with the pyran ring mean plane. The furan ring makes dihedral angles of 67.43 (12) and 6.20 (11)° with the mean plane of the dioxolane and pyran rings, respectively. The O atom attached to the pyran ring deviates by 0.0219 (2) Å from its mean plane. In the crystal, molecules are linked via C—HO hydrogen bonds, forming chains along [010] and enclosing R22(9) loops. They stack along the a axis with π–π interactions involving the 4H-chromene units [centroid–centroid distances of 3.6389 (13) and 3.6555 (13) Å]. The terminal CH2=CH- atoms of the allyl acetate group are disordered over two sets of sites with a refined occupancy ratio of 0.717 (6):0.283 (6).
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In the title compound, C29H32N2O2, the piperidine ring exists in a chair conformation (the bond-angle sum at the sp2-hybridized C atom is 359.79°). The phenyl rings and the methyl group substituted on the heterocyclic ring are in equatorial orientations. In the crystal, pairs of C—Hπ interactions result in the formation of inversion dimers.
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In the title molecule, C18H16O7, the dioxolane ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap. The furan ring is almost coplanar with the pyran ring, with a dihedral angle of 1.04 (10)° between the planes, and it makes a dihedral angle of 67.97 (11)° with the mean plane of the dioxolane ring. The latter makes a dihedral angle of 67.15 (10)° with the pyran ring. The O atom attached to the pyran ring deviates by −0.009 (1) Å. The crystal packing features C—HO hydrogen bonds, forming a three-dimensional structure. The methoxycarbonyl atoms are disordered over two positions, with a refined occupancy ratio of 0.508 (18):0.492 (18).
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In the title compound, C13H15NO3, the pyrrolidine ring makes a dihedral angle of 4.69 (9)° with the 3-methoxy-phenyl ring. In the crystal, hydrogen-bonded chains running along [101] are generated by connecting neighbouring molecules via C—HO hydrogen bonds. Parallel chains are linked by further C—HO hydrogen bonds, forming a three-dimensional structure.
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In the title compound, C13H19NO3, the dioxane ring adopts a chair conformation. Its mean plane is inclined to the 4-methoxyphenyl ring by 70.34 (9)°. In the crystal, molecules are linked by pairs of C—HO hydrogen bonds, forming inversion dimers with an R22(16) ring motif. The dimers are linked via C—Hπ interactions, forming two-dimensional networks lying parallel to the ac plane.
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In the title compound, C12H16FNO3, the dioxane ring adopts a chair conformation with the methyl groups and amine N atom in equatorial positions. The best plane through the dioxane ring makes a dihedral angle of 43.16 (8)° with the phenyl ring. In the crystal, pairs of C—HO hydrogen bonds link the molecules into centrosymmetric R22(8) dimers, which are linked into [100] chains by further C—HO hydrogen bonds. The N—H group does not participate in hydrogen bonding.
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In the title compound, C28H30N2O2, the piperidine ring exists in a chair conformation with an equatorial orientation of the phenyl rings and methyl group substituted on the heterocycle. In the crystal, C—Hπ interactions result in chains of molecules running parallel to the a-axis direction.
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In the title compound, C13H19NO2, the dioxane ring adopts a chair conformation and its mean plane makes a dihedral angle of 45.36 (8)° with the phenyl ring. In the crystal, molecules are linked by pairs of N—HO hydrogen bonds, forming inversion dimers with R22(12) ring motifs. These dimers are consolidated by pairs of C—HO hydrogen bonds with R22(8) ring motifs.
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In the title compound, C12H16BrNO2, the dioxane ring adopts a chair conformation and its mean plane makes a dihedral angle of 60.63 (12)° with the 4-bromophenyl ring. In the crystal, molecules are linked by pairs of N—HO hydrogen bonds, forming inversion dimers with an R22(8) ring motif. These dimers are consolidated by pairs of C—HO hydrogen bonds with an R22(16) ring motif. Adjacent dimers are connected via C—HO hydrogen bonds, forming infinite chains propagating along the c-axis direction.
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In the title compound, C12H16FNO2, the dioxane ring adopts a chair conformation with the methyl substituents and the C—N bond in equatorial orientations. Its mean plane subtends a dihedral angle of 40.17 (6)° with the benzene ring. In the crystal, weak N—HF hydrogen bonds link the molecules into C(7) chains propagating in [100].
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In the title compound, C24H23N5O3, the oxindole ring system is nearly planar, with a dihedral angle between the two fused rings of 3.3 (1)°. In the fused pyrrolo–oxazole ring system, the oxazole and pyrrolidine rings adopt envelope conformations with the spiro C atom and one of the methylene C atoms, respectively, as the flap atoms. In the crystal, molecules are linked into a helical chain along the b axis via C—HO interactions generating R21(7) and R22(8) ring motifs.
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In the title compound, C5H9NO2·2C6H5NO3, the pyrrolidine ring of the pyrrolidinium-2-carboxylate zwitterion adopts a twisted conformation on the –CH2—CH2– bond adjacent to the N atom. The mean plane of this pyrrolidine ring forms dihedral angles of 25.3 (3) and 32.1 (3)° with the two nitrophenol rings. An intramolecular N—HO hydrogen bond occurs in the pyrrolidinium-2-carboxylate molecule. In the crystal, molecules are linked via O—HO and N—HO hydrogen bonds, enclosing R32(8) ring motifs, forming chains running parallel to the a axis. These chains are further cross-linked by O—HO and C—HO hydrogen bonds, forming undulating two-dimensional networks lying parallel to (001).