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In the title compound, C23H20N2O6, the fused pyrone and pyran rings each adopt a sofa conformation. The dihedral angle between the mean planes of the pyran and phenyl rings is 61.9 (1)°. In the crystal, molecules are linked by two pairs of C—H
O hydrogen bonds, forming dimers. These dimers are linked via a third C—HO hydrogen bond, forming a two-dimensional network parallel to (10-2).
O hydrogen bonds, forming dimers. These dimers are linked via a third C—HO hydrogen bond, forming a two-dimensional network parallel to (10-2).organic compoundsOpen access
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In the title compound, C20H19NO5, the dihedral angle between the mean plane of the pyran ring (which has a half-chair conformation) and the benzene ring of the chromeno ring system is 7.21 (7)°. The dihedral angle between the mean plane of the chromeno ring system and the isoxazole ring is 21.78 (6)°, while the isoxazole ring forms a dihedral angle of 72.60 (8)° with the attached phenyl ring. In the crystal, molecules are linked via pairs of C—HO hydrogen bonds, forming inversion dimers with an R22(10) ring motif. These dimers are linked via C—HN hydrogen bonds, forming chains along [001].
O hydrogen bonds, forming inversion dimers with an R22(10) ring motif. These dimers are linked via C—HN hydrogen bonds, forming chains along [001].organic compoundsOpen access
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In the title compound, C18H14N2O2, the pyran ring of the chromeno ring system has a half-chair conformation, and the dihedral angle between its mean plane and the benzene ring is 5.3 (2)°. The isoxazole ring forms a dihedral angle of 74.6 (2)° with the attached benzene ring and is inclined to the mean plane of the chromeno ring system by 15.06 (19)°. In the crystal, there are no significant intermolecular interactions.
organic compoundsOpen access
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In the title compound, C28H22O6, the chromeno ring system is almost planar, with a dihedral angle between the mean planes of the pyran and benzene rings of 1.87 (8)°. The pyran ring bearing the methylphenyl substituent has a half-chair conformation while the other pyran ring has an envelope conformation with the tetrasubstituted C atom as the flap. The benzene ring of the chromeno ring system is inclined to the benzene ring fused to the latter pyran ring by 74.66 (9)°. These aromatic rings are inclined to the 4-methylphenyl ring by 52.67 (9) and 66.63 (10)°, respectively. In the crystal, molecules are linked via C—HO hydrogen bonds, forming a two-dimensional network parallel to the bc plane.
O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. organic compoundsOpen access
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In the title compound, C19H20N2O6, the pyrone and pyran rings adopt envelope conformations with the same common C atom as the flap, the dihedral angle between the planes of the remaining ring atoms being 68.27 (4)°. The planar atoms of the pyran ring and the diazacyclic ring are almost coplanar, the dihedral angle between their mean planes being 3.29 (7)°. Moreover, the planar atoms of the pyrone ring and benzene ring of the coumarin unit are also close to coplanar, the dihedral angle between their mean planes being 8.03 (9)°. The methoxy group lies in the plane of the benzene ring, with a dihedral angle between their mean planes of 9.4 (2)°. In the crystal, the molecules are linked by C—HO hydrogen bonds resulting in sheets of molecules in the ac plane.
O hydrogen bonds resulting in sheets of molecules in the ac plane.organic compoundsOpen access
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In the title compound, C21H20FN3O5, the the pyrrolidine ring makes dihedral angles of 84.91 (6) and 62.38 (7)° with the oxindole unit and the fluorophenyl ring, respectively. The pyrrolidine ring assumes an envelope conformation with the spiro C atom as the flap. The crystal packing features weak N—HN and C—HO hydrogen bonds.
N and C—HO hydrogen bonds.organic compoundsOpen access
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In the title compound, C17H11BrN2O2, the five-membered isoxazole ring has an envelope conformation with the C atom bearing the phenyl ring as the flap. The pyran ring has a half-chair conformation. In the chromeno ring system, the dihedral angle between the mean plane of the pyran ring and the benzene ring is 4.68 (2)°. The dihedral angle between the mean planes of the chromeno ring system and the isoxazole ring is 13.79 (15)°. The latter forms a dihedral angle of 34.10 (17)° with the phenyl ring. In the crystal, molecules are linked by C—HN hydrogen bonds, forming an undulating two-dimensional network parallel to the ab plane.
N hydrogen bonds, forming an undulating two-dimensional network parallel to the ab plane.organic compoundsOpen access
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In the title compound, C13H18N2O4, the dihedral angle between the benzene and pyrrolidine (all atoms) rings is 70.6 (1)°. The pyrrolidine ring adopts a half-chair conformation. In the crystal, molecules form chains along the c-axis direction linked by O—HN hydrogen bonds, which are then connected by C—HO interactions, forming a sheet parallel to the bc plane.
N hydrogen bonds, which are then connected by C—HO interactions, forming a sheet parallel to the bc plane.organic compoundsOpen access
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In the title compound, C18H17NO3S, the seven-membered thiazepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 5.9 (1)°. The molecular conformation is stabilized by an intramolecular C—HS hydrogen bond, which generates an S(7) ring motif. In the crystal, N—HO and C—HO hydrogen bonds link inversion-related molecules into dimers, incorporating R12(6) and R22(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C—HO hydrogen bonds, forming supramolecular tapes running along the a axis. These are connected into the three-dimensional architecture by C—Hπ interactions.
S hydrogen bond, which generates an S(7) ring motif. In the crystal, N—HO and C—HO hydrogen bonds link inversion-related molecules into dimers, incorporating R12(6) and R22(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C—HO hydrogen bonds, forming supramolecular tapes running along the a axis. These are connected into the three-dimensional architecture by C—Hπ interactions.organic compoundsOpen access
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In the title compound, C16H11Cl2NOS, the seven-membered thiazepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepine ring system and the benzene ring is 78.6 (1)°. The molecular conformation is stabilized by a weak intramolecular C—HCl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N—HO hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. The crystal packing also features alternating π–π interactions between benzothiazepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichlorobenzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.
Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N—HO hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. The crystal packing also features alternating π–π interactions between benzothiazepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichlorobenzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.organic compoundsOpen access
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In the title compound C11H9BrCl2O2, which represents the Z isomer, the methylacrylate moiety is essentially planar within 0.039 (2) Å and has an extended trans configuration. The benzene ring makes a dihedral angle of 28.3 (1)° with the mean plane of the methylacrylate moiety. The crystal packing is characterized by C—HO hydrogen bonding and halogen–halogen interactions [ClCl = 3.486 (3) Å], resulting in the formation of R22(11) ring motifs and connecting the molecules into chains propagating along the b axis.
O hydrogen bonding and halogen–halogen interactions [ClCl = 3.486 (3) Å], resulting in the formation of R22(11) ring motifs and connecting the molecules into chains propagating along the b axis.organic compoundsOpen access
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The title compound, C19H17NO5, comprising two stereogenic C atoms of the same configuration, crystallizes in a centrosymmetric space group as a racemate. The pyran ring adopts a half-chair conformation, while the isoxazole ring adopts an envelope conformation with the C atom bonded to the methoxyphenyl group as the flap. The dihedral angle between the mean plane of the pyran ring and the adjacent benzene ring is 5.86 (5)°. In the crystal, molecules are linked by a weak C—HO hydrogen bond, forming a chain along the a axis.
O hydrogen bond, forming a chain along the a axis.organic compoundsOpen access
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In the title compound, C17H15NO2S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 65.7 (1)°. In the crystal, pairs of N—HO hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. These dimers are further linked by C—Hπ and π–π interactions [inter-centroid distance between the benzene rings of the benzothiazepine unit = 3.656 (3) Å] into a three-dimensional supramolecular network.
O hydrogen bonds link inversion-related molecules into dimers, generating R22(8) ring motifs. These dimers are further linked by C—Hπ and π–π interactions [inter-centroid distance between the benzene rings of the benzothiazepine unit = 3.656 (3) Å] into a three-dimensional supramolecular network.organic compoundsOpen access
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In the title compound, C18H17NO3S, the thiazepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothiazepin ring system and the benzene ring is 60.3 (1)°. In the crystal, molecules are linked by two pairs of inversion-related N—HO and C—HO hydrogen bonds, generating alternating R22(8) and R22(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via SC [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C—Hπ and π–π interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6) .
O and C—HO hydrogen bonds, generating alternating R22(8) and R22(6) ring motifs, respectively, in a zigzag supramolecular chain that runs along the c axis. These chains stack along the a axis via SC [3.424 (2) Å] contacts. A three-dimensional supramolecular network is consolidated by C—Hπ and π–π interactions [inter-centroid distance between dimethoxybenzene rings = 3.815 (1) Å]. The crystal studied was a non-merohedral twin, with a refined value of the minor twin fraction of 0.2477 (6) .organic compoundsOpen access
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The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17 (5)°. The molecular conformation features a weak C—HO contact. In the crystal, C—HO hydrogen bonds link the molecules, forming chains along the a-axis direction.
O contact. In the crystal, C—HO hydrogen bonds link the molecules, forming chains along the a-axis direction.organic compoundsOpen access
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In the title compound, C13H9ClN2O, the dihedral angle between the acrylonitrile C=C—CN plane and the quilonine ring system is 71.3 (2)°. In the crystal, molecules are linked by O—HN hydrogen bonds, forming chains along [01-1]. The chains are linked into a three-dimensional network through C—HN interactions.
N hydrogen bonds, forming chains along [01-1]. The chains are linked into a three-dimensional network through C—HN interactions.organic compoundsOpen access
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There are two independent molecules (A and B) in the asymmetric unit of the title compound C11H10BrClO2, which represents the Z isomer. The methylacrylate moieties are essentially planar, within 0.084 (2) and 0.027 (5) Å in molecules A and B, respectively. The benzene ring makes dihedral angles of 13.17 (7) and 27.89 (9)° with the methylacrylate moiety in molecules A and B, respectively. The methylbromide moiety is almost orthogonal to the benzene ring, making dihedral angles of 81.46 (16)° in molecule A and 79.61 (16)° in molecule B. The methylacrylate moiety exhibits an extended trans conformation in both molecules. In the crystal, pairs of C—HO hydrogen bonds result in the formation of quasi-centrosymmetric R22(14) AB dimers.
O hydrogen bonds result in the formation of quasi-centrosymmetric R22(14) AB dimers.organic compoundsOpen access
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There are two independent molecules (A and B) in the asymmetric unit of the title compound, C14H12ClNO3. The mean planes of the methyl ester unit (Cmethyl—O—C=O; r.m.s. deviation = 0.051 Å for molecule A and 0.016 Å for molecule B) and the chloroquilonine ring system (r.m.s. deviation = 0.023 Å for molecule A and 0.014 Å for molecule B) form dihedral angles of 63.5 (1)° in molecule A and 78.1 (1)° in molecule B. The main difference between the two independent molecules is reflected in the (H)O—C—C=C(H2) torsion angle which is −109.7 (2)° in molecule A and 10.6 (2)° in molecule B. An intramolecular O—HO hydrogen bond is observed in molecule A. In the crystal, molecules A and B are linked into pairs via bifurcated O—H(N,Cl) hydrogen bonds and a weak C—HO hydrogen bond links pairs of molecules into chains along [100].
O hydrogen bond is observed in molecule A. In the crystal, molecules A and B are linked into pairs via bifurcated O—H(N,Cl) hydrogen bonds and a weak C—HO hydrogen bond links pairs of molecules into chains along [100].organic compoundsOpen access
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The title compound, C23H20N2O6, crystallizes with two molecules in the asymmetric unit in which the dihedral angles between the mean planes of the pyran and phenyl rings are 66.6 (1) and 61.9 (1) °. The fused pyrone and pyran rings each adopts a sofa conformation. In the crystal, C—HO hydrogen bonds link the molecules, forming a two-dimensional network parallel to [001].
O hydrogen bonds link the molecules, forming a two-dimensional network parallel to [001].organic compoundsOpen access
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In the title compound, C27H25ClN2O3, the methylpyrrolidine ring adopts an envelope conformation with the N atom at the flap. The mean plane of the pyrrolidine ring makes dihedral angles of 82.1 (1), 84.4 (1) and 79.8 (1)°, respectively, with the adjacent benzene ring, the mean plane of the indoline ring system and the phenyl ring. The molecular structure is stabilized by intramolecular C—HO hydrogen bonds. In the crystal, molecules are linked into chains along [101] by N—HO hydrogen bonds. C—Hπ interactions are observed between the chains.
O hydrogen bonds. In the crystal, molecules are linked into chains along [101] by N—HO hydrogen bonds. C—Hπ interactions are observed between the chains.organic compoundsOpen access
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In the title compound, C20H19NO2, the dihedral angle between the benzene rings is 77.12 (8)°. The terminal isopropyl group is disordered over two orientations, with site occupancies of 0.720 (14) and 0.280 (14). In the crystal, molecules are linked through a weak C—HO interaction, forming a zigzag chain along the c-axis direction.
O interaction, forming a zigzag chain along the c-axis direction.organic compoundsOpen access
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The title compound C11H10BrN, has an E conformation at the C=C bond of the acrylonitrile unit. The vinyl group makes a dihedral angle of 44.53 (12)° with the benzene ring. In the crystal, weak C—Hπ interactions involving the benzene ring are observed.
π interactions involving the benzene ring are observed.organic compoundsOpen access
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In the title compound, C25H21BrN2O2, the fused isoxazolidine ring adopts an envelope conformation with the N atom at the flap and the mean plane of the ring makes dihedral angles of 54.37 (12) and 87.32 (13)°, respectively, with the adjacent phenyl and benzene rings. The tetrahydropyran ring has a half-chair conformation. In the crystal, molecules are linked into a double-column structure along the b-axis direction through weak C—HO and C—Hπ interactions.
O and C—Hπ interactions.organic compoundsOpen access
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In the title compound, C28H23N3O2, the pyrazole ring makes a dihedral angle of 16.90 (6)° with the phenyl ring to which it is attached. Both dihydropyran rings exhibit half-chair conformations. Intramolecular C—HO interactions generate S(6) and S(8) ring motifs. In the crystal, weak C—HO and C—Hπ interactions occur.
O interactions generate S(6) and S(8) ring motifs. In the crystal, weak C—HO and C—Hπ interactions occur.
