Two independent molecules, A and B, comprise the asymmetric unit of the title compound, C21H18N2OS, with the difference in the angle of orientation between the naphthalene ring system and the mean plane of the cycloheptyl ring [16.13 (1) in A and 11.48 (5)° in B], being evident. The cycloheptyl ring adopts a distorted chair conformation in each molecule with r.m.s. deviations of 0.2345 (4) (A) and 0.2302 (4) Å (B). Intramolecular O—H⋯N hydrogen bonding generates planar six-membered S(6) loops with r.m.s. deviations of 0.0099 (1) (A) and 0.0286 (1) Å (B).
doi:10.1107/S160053681300007X
PMCID: PMC3569254
PMID: 23424477
In the title compound, C19H17NO4S, the phenyl ring and the naphthalene ring system are oriented at a dihedral angle of 4.12 (2)° and the molecule adopts a U-shaped conformation. The Cc—C—N—S (c = carboxy) torsion angle is 90.98 (15)°. In the crystal, molecules are linked by O—H⋯O and N—H⋯O hydrogen bonds, resulting in (100) chains incorporating centrosymmetric R
2
2(14) and R
2
2(10) loops. Weak aromatic π–π stacking is also observed [centroid–centroid separations = 3.963 (2) and 3.932 (2) Å].
doi:10.1107/S1600536813000081
PMCID: PMC3569255
PMID: 23424478
The title compound, C18H22N2O5S, is largely planar, with an r.m.s. deviation of 0.0546 (1) Å of atoms from the mean plane through all non-H atoms except for the methyl groups. The benzene and pyrimidinedione rings are inclined to one another at a dihedral angle of 1.41 (7)°. In the crystal, weak C—H⋯O interactions connect the molecules into chains propagating along the b-axis direction.
doi:10.1107/S1600536812049707
PMCID: PMC3588229
PMID: 23476432
In the title complex, [PtCl2(C6H16N2)], the PtII atom adopts a distorted cis-PtN2Cl2 square-planar coordination geometry. The five-membered chelate ring adopts a twisted conformation. In the crystal, weak C—H⋯Cl hydrogen bonds link the molecules into (001) sheets.
doi:10.1107/S1600536812048295
PMCID: PMC3588799
PMID: 23468764
The molecule of the title compound, C11H13ClN2O2, is approximately planar (r.m.s. deviation = 0.099 Å for non-H atoms) and adopts a Z conformation about the C=N double bond. In the crystal, molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds to the same O-atom acceptor, forming zigzag chains propagating along [010]. These interactions give rise to R
2
1(6) loops.
doi:10.1107/S1600536812046521
PMCID: PMC3589004
PMID: 23476240
In the title compound, [Fe(C5H5)(C8H11N4S)], the cyclopentadienyl (Cp) rings of the ferrocene unit are close to being eclipsed. They are inclined to one another at an angle of 1.95 (2)° and lie 3.309 (2)Å away from each other. The ethylidenethiocarbonohydrazide fragment is planar, with an r.m.s. deviation of 0.0347 (2) Å from the mean plane of its eight non-H atoms, and makes dihedral angles of 21.78 (1) and 19.97 (1)° with respect to the two Cp rings. The molecule adopts a trans geometry about the C=N double bond. In the crystal, N—H⋯(N/S) and C—H⋯S interactions stack the molecules in an inverse fashion along the b axis.
doi:10.1107/S1600536812044078
PMCID: PMC3588708
PMID: 23468673
The molecule of the title compound, C11H13ClN2O3, is planar (r.m.s. deviation = 0.0587 Å for non-H atoms) and adopts a Z conformation about the C=N double bond. In the crystal, molecules are linked via an N—H⋯O hydrogen bond, forming zigzag chains propagating along [010]. These chains are consolidated by C—H⋯O hydrogen bonds.
doi:10.1107/S1600536812044285
PMCID: PMC3588822
PMID: 23468787
In the title compound, C15H13N3O2, the dihedral angle between the benzotriazole ring system (r.m.s. deviation = 0.0124 Å) and the benzene ring is 76.21 (3)°. The methoxy C atom deviates from its benzene ring plane by 0.063 (2)Å. In the crystal, inversion dimers linked by pairs of C—H⋯O hydrogen bonds generate R
2
2(12) loops.
doi:10.1107/S1600536812043759
PMCID: PMC3515306
PMID: 23284526
In the title compound C8H6BrN3O, the benzotriazole ring is essentially planar (r.m.s. deviation = 0.0034 Å) and the bromoacetyl unit is twisted at a dihedral angle of 15.24 (16)° with respect to it. In the crystal, pairs of C—H⋯O hydrogen bondings result in the formation of inversion dimers, forming R
2
2(12) rings, which are connected by further C—H⋯O interactions into chains extending along the b-axis direction.
doi:10.1107/S1600536812042900
PMCID: PMC3515272
PMID: 23284492
In the title compound, C14H21NO4S, the O—S—O angle is 120.06 (11)°, with the S atom adopting a distorted tetrahedral geometry. In the crystal, N—H⋯O hydrogen bonds connect the molecules along the a axis, generating an infinite chain. The disordered C atoms of the isobutyl group were refined with the C—C distances restrained to 1.52 (1) Å and the occupancy ratio refined to 0.504 (3):0.496 (3).
doi:10.1107/S1600536812037658
PMCID: PMC3470229
PMID: 23125673
In the crystal structure of the title compound, C11H15NO4S, two independent molecules are present per asymmetric unit; they are dimerized through O—H⋯O hydrogen bonds between their carboxy groups to generate R
2
2(8) loops. An intramolecular N—H⋯O link in one of the molecules closes an S(5) ring. The dimers are linked by N—H⋯O and C—H⋯O hydrogen bonds to form a three-dimensional network. The C atoms of the isopropyl group of one of the molecules are disordered over two orientations in a 3:1 ratio.
doi:10.1107/S1600536812034393
PMCID: PMC3435689
PMID: 22969560
In the title compound, C12H16N2O6S, the S atom adopts a distorted tetrahedral geometry with an O—S—O angle of 119.76 (13)°. The nitro group is twisted by 35.34 (2)° with respect to the aromatic ring; it accepts an N—H⋯O hydrogen bond, resulting in a S(7) motif. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds connect the molecules into an infinite chain along the a axis. The methyl C atoms of the isopropyl group are disordered in a 1:1 ratio.
doi:10.1107/S1600536812033260
PMCID: PMC3415013
PMID: 22905000
In the title compound, C17H17BrN2O, the N-containing ring adopts an envelope conformation with the C atom carrying the phenyl ring displaced by −0.531 (9) Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.0099 Å). The benzene ring is almost orthogonal to the ring to which it is attached, the CCN—C—CPh—CPh torsion angle being −101.3 (7)°. The cyclohexene ring is disordered over two conformations in a statistical ratio. The most prominent interactions in the crystal are pairs of N—H⋯O hydrogen bonds between inversion-related molecules. The resulting dimers are linked into a three-dimensional architecture by C—H⋯N, C—H⋯Br and C—H⋯π interactions.
doi:10.1107/S1600536812029820
PMCID: PMC3414305
PMID: 22904838
In the title compound, C20H18O2, the fused-ring systems are essentially planar (r.m.s. deviations of the nine fitted atoms = 0.009 and 0.027 Å) and exhibit an orthogonal relationship [dihedral angle = 79.83 (5)°]. To a first approximation, the ketone-O atoms are directed to opposite sides of the molecule. A three-dimensional architecture arises in the crystal packing owing to C—H⋯O, C—H⋯π and π–π interactions [between centrosymmetrically related benzene rings with centroid–centroid distance = 3.7647 (10) Å].
doi:10.1107/S1600536812029315
PMCID: PMC3414182
PMID: 22904789
In the title compound, C14H11ClN2O2, two independent molecules (A and B) comprise the asymmetric unit with the main difference between them being the relative orientation of the pendent phenyl ring with respect to the fused-ring system [dihedral angles = 8.32 (8)° (A) and 28.32 (8)° (B)]. In the crystal, the A molecules are connected into a linear supramolecular chain along the a axis via C—H⋯O interactions and linked to this via C—H⋯Cl interactions are the B molecules. The chains are connected into layers in the ab plane by π–π interactions between pyrazole (A) and pyran (B) rings, and between pyrazole (B) and pyran (A) rings [centroid–centroid distances = 3.5442 (11) and 3.4022 (10) Å, respectively].
doi:10.1107/S1600536812028528
PMCID: PMC3394042
PMID: 22798907
In the title compound ethanol monosolvate, C23H21N3O2S·C2H5OH, the dihydropyrazole ring is twisted about the Csp
3—Csp
3 bond. Nevertheless, the ring approximates a plane (r.m.s. deviation for the fitted atoms = 0.132 Å) and forms dihedral angles of 5.80 (13) and 12.29 (12)°, respectively, with the fused- and sulfonamide-benzene rings. As the dihydropyrazole C-bound phenyl group is roughly perpendicular to the dihydropyrazole ring [dihedral angle = 74.04 (15)°; the amino group is orientated to the same side of the molecule], to a first approximation, the molecule has a stunted T-shape. The cyclohexene ring adopts a half-chair conformation with the methylene C atom connected to the dihydropyrazole ring lying 0.665 (4) Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.050 Å). The components of the asymmetric unit are connected by an O—H⋯O hydrogen bond. Further links between molecules leading to a three-dimensional architecture are of the type N—H⋯O.
doi:10.1107/S1600536812028474
PMCID: PMC3394043
PMID: 22798908
In the title compound, C11H8N2O2S, there is a twist in the molecule, with the dihedral angle between the five- and six-membered rings being 31.77 (9)°. The nitro group is slightly twisted out of the plane of the benzene ring to which it is attached [O—N—C—C torsion angle = 9.0 (3)°]. The S and N atoms are syn. In the crystal, supramolecular layers parallel to (-204) are formed by C—H⋯O and C—H⋯N interactions. These layers are connected into a three-dimensional architecture by π–π interactions occurring between centrosymmetrically related benzene rings [centroid–centroid distance = 3.6020 (11) Å].
doi:10.1107/S1600536812028346
PMCID: PMC3394067
PMID: 22798932
In the title compound, C22H18F6N2O2, the five atoms comprising each O=C—C=C—N fragment are almost coplanar (the r.m.s. deviation for the fitted atoms being 0.008 and 0.002 Å) and form a dihedral angle of 47.70 (12)°. The phenyl ring attached to each of the O=C—C=C—N fragments is twisted out of the respective plane with dihedral angles of 64.46 (11) and 61.82 (10)°, respectively. An almost orthogonal relationship for the phenyl rings is indicated by the dihedral angle between them of 78.19 (14)°. The conformation about each ethylene bond is Z, which allows for the formation of intramolecular N—H⋯O hydrogen bonds which close S(6) loops. The most prominent feature of the crystal packing are N—H⋯O hydrogen bonds that result in supramolecular chains along the a axis. The F atoms of one –CF3 groups are disordered over three sets of sites with site-occupation factors of 0.318 (4), 0.360 (10) and 0.322 (9).
doi:10.1107/S1600536812028875
PMCID: PMC3394068
PMID: 22798933
In the title compound, C15H14N2OS, the pyridinone ring in the fused-ring system is nearly planar (r.m.s. deviation = 0.011 Å) and the cyclohexene ring has a twisted half-boat conformation with the methylene C atom adjacent to the methine C atom deviating by 0.592 (7) Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.108 Å). The thienyl ring is disordered over two almost coplanar positions of opposite orientation in a 0.649 (4):0.351 (4) ratio, and forms dihedral angles of 51.4 (3) (major component) and 54.2 (3)°, respectively, with the pyridinone ring. In the crystal, inversion-related molecules associate via an eight-membered {⋯HNCO}2 synthon and these are linked into a linear supramolecular chain along the a axis by weak π–π interactions that occur between centrosymmetrically related pyridinone rings [centroid–centroid distance = 3.889 (2) Å].
doi:10.1107/S160053681202836X
PMCID: PMC3394069
PMID: 22798934
In the title compound, C15H12OS, the cyclohexene ring has a twisted boat conformation with the C atom between the ketone and methylene atom and this methylene C atom lying 0.280 (3) and 0.760 (3) Å, respectively, from the plane through the remaining four atoms (r.m.s. deviation = 0.004 Å). The dihedral angle between the benzene and thiophene rings [21.64 (9)°] indicates an overall twist in the molecule. The thiophene S and ketone O atoms are anti, an orientation that allows the close approach of these atoms [3.3116 (17) Å] in the crystal structure and which leads to the formation of helical supramolecular chains along the c axis.
doi:10.1107/S1600536812029169
PMCID: PMC3394074
PMID: 22798939
The heterocyclic ring in the title compound, C10H7F3O3, has a half-boat conformation with the hydroxy-bearing C atom lying 0.595 (3) Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.022 Å) in the direction of the hydroxy O atom. Linear supramolecular chains along the a axis, sustained by O—H⋯O hydrogen bonds between the hydroxy H and ketone O atoms, feature in the crystal packing. These chains are connected into a three-dimensional architecture by C—H⋯O and C—H⋯F contacts.
doi:10.1107/S1600536812029170
PMCID: PMC3394075
PMID: 22798940
Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C18H16O2. Molecule B is virtually superimposable upon A. Minor differences are noted in the dihedral angles between the terminal benzene rings of 56.03 (10) and 54.62 (10)°, and in the orientations of methoxy groups with respect to the benzene rings to which they are attached [C—O—C—C torsion angles = 169.11 (19) and −172.37 (18)°]. The cyclohexene ring of each fused ring system has a screw-boat conformation. In the crystal, C—H⋯π interactions assemble molecules into a supramolecular array in the ab plane.
doi:10.1107/S160053681202805X
PMCID: PMC3393990
PMID: 22798855
In the title indolin-2-one derivative, C15H11NO, the phenyl ring and the oxoindoline fused-ring system (r.m.s. deviation = 0.011 Å) are aligned at 48.52 (6)°. In the crystal, inversion-related molecules form an N—H⋯O hydrogen-bonded dimer via an eight-membered {⋯HNCO}2 synthon. The dimeric aggregates are linked into a three-dimensional architecture via C—H⋯O and π–π interactions between the five- and six-membered rings of the fused ring system, with an inter-centroid distance of 3.4538 (8) Å.
doi:10.1107/S1600536812024762
PMCID: PMC3393289
PMID: 22807846
In the title compound, C14H17NO5S, the thiazine ring adopts a half-chair conformation. The molecule exhibits an intramolecular O—H⋯O 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)°.
doi:10.1107/S1600536812019733
PMCID: PMC3379260
PMID: 22719458
The title molecule, C11H15N3O2S, features a five-membered ring which is twisted about the middle CH2—CH2 bond. The benzene ring is inclined with respect to the imine residue [C—N—N—C torsion angle = 165.4 (2)°]. Supramolecular layers in the bc plane are formed by hydrogen bonds between the amine H atoms and sulfonamide O and imine N atoms, as well as by a weak hydrazine H-atom intermolecular interaction with the second sulfonamide O atom.
doi:10.1107/S1600536812012524
PMCID: PMC3344133
PMID: 22606136