organic compounds
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In the title compound, C24H24Cl4N2O4S2, the dihedral angles between the central benzene ring and the pendant rings are 58.09 (10) and 62.59 (10)°. The dihedral angle between the pendant rings is 81.64 (9)°. Both sulfonamide groups lie to the same side of the central ring but the C—S—N—C torsion angles [73.09 (16) and −117.35 (14)] and S—N—C—C torsion angles [−143.80 (14) and −111.45 (16)°] differ significantly for the two pendant chains. The N atoms are close to planar (bond angle sums = 356.4 and 359.5°). In the crystal, weak C—HO and C—HCl interactions link the molecules.
organic compounds
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In the title compound, C11H16N2O3S, the S atom has a distorted tetrahedral geometry [maximum deviation: O—S—O = 119.48 (15)°]. The dihedral angles between the benzene ring and its propylsulfonamide and methylamide substituents are 71.8 (2) and 5.8 (1)°, respectively. In the crystal, molecules are linked by Nm—HOs (m = methylamide and s = sulfonamide) hydrogen bonds, forming C(8) chains along the a axis. The two molecule chains are connected by N—HO hydrogen bonds, generating R32(18) rings. The crystal packing is further stabilized by weak intermolecular C—HO hydrogen bonds.
organic compounds
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In the title compound, C16H14ClN3O3S, the thiazine ring adopts a sofa (half-chair) conformation, with an r.m.s. deviation from the mean plane of 0.23 Å. The S atom and S-bonded C atom exhibit the maximum deviations from the thiazine mean plane [−0.3976 (12) and 0.3179 (14) Å, respectively]. The conformations around the double bonds in the R2C=N—N=CHR unit are Z and E. An intramolecular O—HN hydrogen bond with the hydroxy group as donor generates an S(6) ring motif. In the crystal, pairs of weak C—HO interactions connect the molecules, forming inversion dimers.
organic compounds
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In the title compound, C17H16ClN3O2S, the dihedral angle between the benzene rings is 7.75 (13)°. The thiazine ring adopts an envelope conformation with the S atom as the flap at a distance of 0.813 (2) Å from the plane through the other five atoms. In the crystal, C—HO hydrogen bonds link the molecules into chains propagating in [100].
organic compounds
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In the title compound, C19H18N4O3, the pyrazole ring is oriented at dihedral angles of 41.12 (7) and 12.25 (10)°, respectively, with respect to the planes of the phenyl and benzene rings. Intramolecular N—HO and O—HO hydrogen bonds generate seven- and six-membered S(7) and S(6) ring motifs, respectively.
organic compounds
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The title compound, C12H16ClNO2S, adopts an L-shaped conformation, with the central C—S—N—C torsion angle being −78.0 (2)°. The cyclohexyl ring adopts a chair conformation. In the crystal, adjacent molecules are connected by pairs of N—HO hydrogen bonds around an inversion centre, forming cyclic dimers [graph set R22(8)].
metal-organic compounds
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In the monomeric title complex, [Cu(C4H5O2)2(C8H11N)2], the CuII atom lies on a centre of inversion. Its coordination by two substituted pyridine ligands and two carboxylate anions leads to a slightly distorted trans-CuN2O2 square-planar geometry. The dihedral angle between the mean planes of the pyridine (py) ring and the carboxylate group is 74.71 (7)°. The dihedral angles between the planar CuN2O2 core and the py ring and carboxylate plane are 67.72 (5) and 89.95 (5)°, respectively. Based on the refined C=C and C—C bond lengths, the terminal =CH2 and –CH3 groups of the carboxylate anion may be disordered, but the disorder could not be resolved in the present experiment. Several intramolecular C—HO interactions occur. In the crystal, molecules are linked by weak C—HO hydrogen bonds, generating chains propagating in [100].
organic compounds
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In the title compound, C10H11NO3S, the benzisothiazole ring system is almost planar [maximum deviation = 0.030 (1) Å for the S atom]. The isopropoxy group is almost in the plane of the benzisothiazole ring system [N-C-O-C = 4.5 (2)°] with one of its methyl groups in an antiperiplanar orientation relative to the benzisothiazole ring system [C-C-O-C = -162.0 (2)°].
metal-organic compounds
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catena-Poly[[[pentaaquacerium(III)]-μ-pyridine-2,4,6-tricarboxylato-κ4N,O2,O6:O6′] tetrahydrate]
The CeIII atom in the title compound, {[Ce(C8H2NO6)(H2O)5]·4H2O}n, is N,O,O′-chelated by the carboxylate trianion and is coordinated by five water molecules; a carboxyl O atom from an adjacent trianion bridges the CeIII atom, resulting in a chain running along the a axis. The nine atoms surrounding the metal atom comprise a tricapped trigonal-prismatic polyhedron. The coordinated and lattice water molecules interact with each other and with the carboxyl O atoms by O—HO hydrogen bonds, generating a three-dimensional network.
organic compounds
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In the structure of the title compound, C13H14N2O3·H2O, all atoms of the organic molecule except the terminal methyl group of the ethyl group attached to the N atom of the pyridinone ring are roughly coplanar, with an r.m.s. deviation of 0.0897 Å. In the crystal, C—HO contacts link pairs of naphthyridine molecules into head-to-tail dimers. These are joined by strong O—HO hydrogen bonds from the water molecules into infinite chains along the a axis.
organic compounds
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In the title compound, C22H24N2O4S2, the dihedral angles between the central benzene ring and the pendant rings are 66.96 (13) and 69.37 (13)°. The torsion angles for the C—N—S—C fragments are −68.5 (3) and −72.6 (3)°. In the crystal, molecules are linked by N—HO hydrogen bonds to generate infinite (001) sheets containing R44(28) loops. A weak aromatic π–π stacking contact between one of the terminal benzene rings and its inversion-related partner is also observed [centroid-to-centroid separation = 3.796 (2) Å and slippage = 1.581 Å], as are two possible C—Hπ contacts.
organic compounds
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In the title compound, C17H18N2O5S, the dihedral angle between the aromatic rings is 68.59 (10)° and the C—S—N—C torsion angle is −81.84 (18)°. The molecular conformation is stabilized by an intramolecular N—HO hydrogen bond, generating an S(6) ring. In the crystal, molecules are linked by C—HO and O—HO hydrogen bonds into a three-dimensional network.
organic compounds
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In the title compound, C17H19NO4S, the terminal ethyl group is disordered over two sets of sites, with refined site occupancies of 0.536 (7) and 0.464 (7). The dihedral angle between the two aromatic rings is 81.92 (12)°. The molecular conformation is stabilized by intramolecular N—HO and C—HO hydrogen bonds, which generate S(6) motifs. In the crystal, molecules are linked by C—HO hydrogen bonds, forming chains along the b axis.
metal-organic compounds
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The title compound, [Cu6I6(C2H6N2S)6], was obtained from the reaction of copper(I) iodide with N-methylthiourea (Metu) in equimolar amounts in acetonitile. The complex consists of two six-membered trinuclear Cu3S3I3 cores that combine through triply bridging Metu, forming a hexanuclear core which has -3 symmetry. The CuII atom is coordinated by three S atoms of Metu and one iodide ion in a distorted tetrahedral geometry. The crystal structure is stabilized by N—HI hydrogen bonds and cuprophilic interactions [CuCu = 3.0264 (9) Å].
organic compounds
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The title compound, C8H7BrO3, is almost planar (r.m.s. deviation for the non-H atoms = 0.055 Å). In the crystal, O—HO hydrogen bonds link the molecules into C(6) chains propagating in [010]. Very weak aromatic π–π interactions [centroid–centroid distances = 3.984 (5) and 3.982 (5) Å] also occur.
organic compounds
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The title molecule, C16H14N2O4S, adopts an L-shaped conformation, with the central C—S—N—C torsion angle being −69.1 (3)°. The two benzene rings form a dihedral angle of 89.94 (15)°. The molecular conformation may be influenced by a weak intramolecular C—HO hydrogen bond which generates an S(6) ring motif. In the crystal, molecules are linked by N—HO and weak C—HO hydrogen bonds, forming chains propagating along the b axis. Weak C—HN hydrogen bonds connect the chains into a two-dimensional network parallel to (011). The crystal studied was an inversion twin, the ratio of components being 0.7 (1):0.3 (1).
organic compounds
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In the title compound, C18H21NO4S, the aromatic rings are almost normal to each other, with a dihedral angle of 89.27 (18)°. The molecular conformation is stabilized by an intramolecular C—HO interaction, which generates an S(6) motif. In the crystal, N—HO and C—HO hydrogen bonds lead to the formation of chains propagating along [010]. Neighbouring chains are linked via a C—Hπ interaction. The –CH2CH2CH3 atoms of the butyl group are disordered over two sets of sites, with a refined site-occupancy ratio of 0.536 (16):0.464 (16).
organic compounds
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In the title compound, C14H17NO5S, the thiazine ring adopts a half-chair conformation. The molecule exhibits an intramolecular O—HO hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thiazine rings are inclined at a dihedral angle of 15.30 (12)°.
organic compounds
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In the title compound, C16H13ClFN3O2S, the dihedral angle between the benzene rings is 4.47 (3)°. The conformation of the thiazine ring is a half-chair and the Cl atom is in an axial orientation. In the crystal, molecules are linked by C—HF interactions, generating C(12) chains propagating in [011]. Aromatic π–π stacking interactions [centroid–centroid separations = 3.753 (2) and 3.758 (2) Å] also occur.
organic compounds
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In the title compound, C24H18ClN3O2S, the dihedral angle between the benzene ring and the anthracene ring system is 41.10 (8)°. The thiazine ring has a half-chair conformation and the Cl atom is in an axial orientation. In the crystal, molecules are linked by C—HO interactions, generating C(8) chains along [100]. A C—HN short contact occurs in the molecule, generating an S(6) ring.
organic compounds
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In the title compound, C14H13ClN2O5S2, the dihedral angles between the central benzene ring and the pendant chlorobenzene ring and the N-acetyl group are 82.35 (5) and 79.71 (6)°, respectively, and the overall conformation of the molecule approximates to a U shape. Both the C—S—N—C conformations are gauche, but with opposite senses [torsion angles = −59.29 (15) and 63.68 (16)°]. An intramolecular C—HO interaction generates an S(6) ring. In the crystal, inversion dimers linked by pairs of N—HO hydrogen bonds generate R22(20) loops. A second N—HO hydrogen bond links the dimers into (101) layers.
organic compounds
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In the title compound, C14H15NO5S, the thiazine ring adopts a sofa conformation and an intramolecular O—HO hydrogen bond forms an S(6) ring. In the crystal, molecules are linked viaC—HO interactions.
organic compounds
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In the title compound, C18H19N3O2S, the thiazine ring adopts an envelope conformation, with the S atom displaced by 0.732 (1) Å from the other atoms of the ring. The phenyl ring is oriented at a dihedral angle of 79.33 (7)° with respect to the fused benzene ring. The conformations about the two double bonds in the R2C=N—N=C(CH3)Ar grouping are Z and E, respectively. In the crystal, inversion dimers linked by pairs of C—HO interactions generate R22(8) and R22(12) loops, as parts of infinite chains along the a-axis direction.
organic compounds
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In the title compound, C17H15N3O6S, which crystallized with highly disordered methanol and/or water solvent molecules, the dihedral angle between the the indole and benzene ring systems is 5.3 (2)°, which allows for the formation of intramolecular π–π stacking interactions [centroid–centroid separations = 3.641 (3) and 3.694 (3) Å] and an approximate overall U-shape for the molecule. In the crystal, dimers linked by pairs of Ns—HOc (s = sulfonamide and c = carboxylate) hydrogen bonds generate R22(10) loops, whereas Ni—Hπ (i = indole) interactions lead to chains propagating in [100] or [010]. Together, these lead to a three-dimensional network in which the solvent voids are present as intersecting (two-dimensional) systems of [100] and [010] channels. The title compound was found to contain a heavily disordered solvent molecule, which could be methanol or water or a mixture of the two. Due to its uncertain nature and the unresolvable disorder, the data were processed with the SQUEEZE option in PLATON [Spek (2009). Acta Cryst. D65, 148–155], which revealed 877.8 Å3 of solvent-accessible volume per unit cell and 126 electron-units of scattering density or 109.7 Å3 (16 electron units) per organic molecule.. This was not included in the calculations of overall formula weight, density and absorption coefficient.
organic compounds
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The asymmetric unit of the title compound, C15H18BrN3O2S, contains two independent molecules in both of which the (thiazine)C=N—N double bond exhibits an E conformation. The cyclohexyl rings adopt chair conformations while the thiazine rings are in sofa conformations. The mean planes of these rings are oriented at dihedral angles of 64.43 (13) and 28.6 (2)° in the two independent molecules while the aromatic and thiazine rings are twisted by dihedral angles of 8.73 (8) and 13.07 (2)°, respectively. In the crystal, C—HO and C—HBr interactions connect molecules into chains propagating along the a axis.
organic compounds
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In the title compound, C17H17N3O2S, the phenyl ring is oriented at dihedral angles of 8.5 (2) and 1.17 (14)°, respectively, to the C=N—N plane and the fused aromatic ring. The thiazine ring adopts an envelope conformation with the S atom at the flap. In the crystal, a weak C—HO interaction connects the molecules, forming a helical chain along the a axis.
organic compounds
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In the title compound, C14H12FNO4S, the dihedral angle between the aromatic rings is 50.26 (9)° and the C—S—N—C bond adopts a gauche conformation [torsion angle = −68.12 (15)°]. The dihydrodioxine ring is disordered over two orientations, which both approximate to half-chairs, in a 0.880 (7):0.120 (7) ratio. In the crystal, N—HO hydrogen bonds link the molecules into C(4) chains propagating in [100]. Weak C—HO and C—HF interactions consolidate the packing.
organic compounds
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In the title compound, C13H11Cl2NO2S, the dihedral angle between the aromatic rings is 76.62 (10)° and the C—S—N—C linkage between the rings adopts a gauche conformation [torsion angle = −51.4 (2)°]. A weak 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.
organic compounds
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In the title compound, C16H15N3O3S, the dihedral angle between the aromatic rings is 8.18 (11)° and the C=N—N=C torsion angle is 178.59 (14)°. The conformation of the thiazine ring is an envelope, with the S atom displaced by 0.8157 (18) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.045 Å). An intramolecular O—HN hydrogen bond closes an S(6) ring. In the crystal, weak C—HO interactions link the molecules, with all three O atoms acting as acceptors.
organic compounds
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In the title compound, C16H13BrN4O4S, the dihedral angle between the aromatic rings is 4.1 (2)° and the C=N—N=C torsion angle is 175.5 (3)°. The nitro group is almost coplanar with the benzene ring to which it is attached [dihedral angle = 2.9 (7)°]. The thiazine ring has an S-envelope conformation with the S atom displaced by 0.819 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.017 Å). In the crystal, C—HO interactions link the molecules and weak aromatic π–π stacking [centroid–centroid separation = 3.874 (2) Å] is also observed.
organic compounds
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In the title compound, C14H13Cl2NO2S, the dihedral angle between the aromatic rings is 62.21 (7)° and the C—S—N—C group adopts a gauche conformation [torsion angle = 60.22 (17)°]. In the crystal, N—HO hydrogen bonds link the molecules into C(4) chains propagating in [010]. A short intermolecular ClO contact of 3.1115 (17) Å is seen.
organic compounds
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In the title compound, C16H13BrFN3O2S, the dihedral angle between the aromatic rings is 2.55 (19)° and the C=N—N=C torsion angle is 178.9 (3)°. The conformation of the thiazine ring is an envelope, with the S atom displaced by −0.811 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.042 Å). In the crystal, C—HO interactions link the molecules and weak aromatic π–π stacking between the fluorobenzene and bromobenzene rings [centroid–centroid separation = 3.720 (2) Å and interplanar angle = 2.6 (2)°] is also observed.
organic compounds
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In the title compound, C17H17N3O2S, the dihedral angle between the aromatic rings is 6.3 (5)° and the C=N—N=C group is statistically planar [torsion angle = 179.8 (8)°]. The conformation of the thiazine ring is an envelope, with the S atom displaced by 0.823 (9) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.012 Å). In the crystal, C—HO interactions link the molecules into C(5) chains propagating along [101]. The chains are consolidated by weak aromatic π–π stacking between the benzene and toluene rings [centroid-to-centroid separation = 3.826 (5) Å and interplanar angle = 6.3 (4)°].
organic compounds
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In the title compound, C20H17F2NO4S2, the dihedral angles between the o-xylene ring and the fluorobenzene rings are 31.7 (1) and 32.8 (1)°, and the dihedral angle between the fluorobenzene rings is 50.9 (1)°. The C—N—S—C torsion angles are 76.7 (2) and 101.8 (2)°. In the crystal, molecules are connected by C—HO interactions into sheets in the ab plane.
organic compounds
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In the title compound, C22H23NO4S2, the dihedral angles between the dimethylphenyl ring and the two methylphenyl rings are 41.19 (15) and 20.50 (17)°; the dihedral angle between the methylphenyl rings is 48.11 (14)°. The C—N—S—C torsion angles are −87.6 (2) and 77.43 (18)°. The only possible directional interactions in the crystal are very weak C—Hπ interactions and very weak π–π stacking between parallel methylphenyl rings [centroid-to-centroid separation = 4.010 (2) Å and slippage = 1.987 Å].
organic compounds
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In the title compound C10H11N3O, the mean plane of the indole ring system (r.m.s. deviation 0.0131 Å) subtends a dihedral angle of 87.27 (5)° to the almost planar acetohydrazide substituent (r.m.s. deviation 0.0291 Å). In the crystal, bifurcated N—H(O,N) and N—HN hydrogen bonds involving the pyrrole N–H grouping combine to form zigzag chains along a. Additional N—HO contacts from the hydrazide N–H group augmented by C—Hπ interactions link the molecules into chains along the a axis. The overall effect of these contacts is a three-dimensional network structure with molecules stacked along the b-axis direction.
organic compounds
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In the title compound C11H17NO4S, an intramolecular O—HO hydrogen bond forms an S(8) ring and determines the conformation of the bis(2-hydroxyethyl) segment of the molecule, holding the two CH2CH2OH groups close to coplanar (r.m.s. deviation = 0.185 Å). In the crystal, O—HO hydrogen bonds link the molecules into zigzag chains along the b axis. Weaker additional C—HO and C—Hπ contacts generate a three dimensional network, with molecules stacked along the b-axis direction.