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1-(9-Methyl-11-sulfanyl-idene-8-oxa-10,12-diaza-tricyclo-[7.3.1.0]trideca-2,4,6-trien-13-yl)ethanone.

ABSTRACT: The six-membered oxacyclo-hexene ring of the title compound, C(13)H(14)N(2)O(2)S, is fused with the benzene ring and the quarternary C atom lies above the plane of the benzene ring by 0.229?(8)?Å, whereas the methine C atom (which bears the acetyl substituent) lies below this plane by 0.595?(8)?Å. The oxacyclo-hexene ring is also fused with the sofa-shaped 2,6-diaza-cyclo-hexa-none ring. The methine C atom that belongs to both six-membered rings lies above the mean plane of the other five atoms (r.m.s. deviation = 0.077?Å) by 0.759?(5)?Å. In the crystal, N-H?S hydrogen bonds link adjacent mol-ecules into a linear chain.

PROVIDER: S-EPMC3089221 | BioStudies | 2011-01-01T00:00:00Z

REPOSITORIES: biostudies

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rac-Ethyl 2-hy-droxy-2,7,7-trimethyl-4-(4-nitro-phen-yl)-5-oxo-3,4,5,6,7,8-hexa-hydro-2H-chromene-3-carboxyl-ate.

Project description:The title mol-ecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enanti-omeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclo-hexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640?(1)?Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016?Å). The oxacyclo-hexene ring adopts a half-chair conformation, the hy-droxy- and carboxyl-substituted C atoms lying -0.336?(1) and 0.419?(1)?Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002?Å). In the crystal, O-H?O hydrogen bonds link the mol-ecules into a chain along the c-axis direction.

1000-01-01 | S-EPMC3588292 | BioStudies

3-Amino-1-(4-fluoro-phen-yl)-7-meth-oxy-1H-benzo[f]chromene-2-carbonitrile.

Project description:In the title compound, C21H15FN2O2, the furan ring has a flattened half-chair conformation [the methine C atom lies 0.136?(2)?Å above the C5 plane which has an r.m.s. deviation of 0.0229?Å]. Overall, the 1H-benzo[f]chromene fused-ring system approximates a plane (r.m.s. deviation of the 14 non-H atoms = 0.049?Å). The fluoro-benzene ring is almost perpendicular to this plane [dihedral angle = 89.58?(8)°]. Zigzag supra-molecular tapes along the b axis are the most notable feature of the crystal packing. This arises through an alternating sequence of 12-membered {?HNC3N}2 and eight-membered {?HNCO}2 synthons. These are connected into a three-dimensional architecture by ?-? [inter-centroid distance for centrosymmetrically related fluoro-benzene rings = 3.5181?(10)?Å] and C-H?? inter-actions.

2013-01-01 | S-EPMC3629516 | BioStudies

8-Methyl-2-oxo-4-(thio-phen-2-yl)-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbonitrile.

Project description:In the title compound, C(15)H(14)N(2)OS, the pyridinone ring in the fused-ring system is nearly planar (r.m.s. deviation = 0.011?Å) and the cyclo-hexene ring has a twisted half-boat conformation with the methyl-ene 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 mol-ecules associate via an eight-membered {?HNCO}(2) synthon and these are linked into a linear supra-molecular chain along the a axis by weak ?-? inter-actions that occur between centrosymmetrically related pyridinone rings [centroid-centroid distance = 3.889?(2)?Å].

2012-01-01 | S-EPMC3394069 | BioStudies

12-(3,4,5-Tri-meth-oxy-phen-yl)-2,3,4,12-tetra-hydro-1H-5-oxa-tetra-phen-1-one: crystal structure and Hirshfeld surface analysis.

Project description:In the title compound, C26H24O5, the pyran ring has a flattened-boat con-formation, with the 1,4-related ether O and methine C atoms lying 0.1205?(18) and 0.271?(2)?Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s deviation = 0.0208?Å). An envelope conformation is found for the cyclo-hexene ring, with the flap atom being the middle methyl-ene C atom, lying 0.616?(2)?Å out of the plane defined by the remaining atoms (r.m.s. deviation = 0.0173?Å). The fused four-ring system is approximately planar, with the dihedral angle between the least-squares planes through the cyclo-hexene and naphthyl rings being 10.78?(7)°. The tris-ubstituted benzene ring occupies a position almost perpendicular to the pyran ring [dihedral angle = 83.97?(4)°]. The most prominent feature of the packing is the formation of zigzag supra-molecular chains mediated by aryl-C-H?O(meth-oxy) inter-actions; chains are connected into a three-dimensional architecture by methyl-ene- and methyl-C-H?? inter-actions. The prevalence of C-H?O and C-H?? inter-actions is confirmed by an analysis of the Hirshfeld surface. A comparison with related structures suggests that the mol-ecular conformation of the title compound is relatively robust with respect to varying substitution patterns at the methine C atom of the pyran ring.

1000-01-01 | S-EPMC4908558 | BioStudies

2-Hy-droxy-2,3,5,10,11,11a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11-dione.

Project description:The seven-membered ring of the title compound, C(12)H(12)N(2)O(3), which is fused with the phenyl-ene ring, adopts a boat-shaped conformation (with the methine C atom as the prow and the phenyl-ene C atoms as the stern); the H atom on the methine linkage exists in an axial position. The five-membered ring that is fused with the seven-membered ring adopts an envelope conformation (with the C atom bearing the hy-droxy substituent representing the flap) [the deviation from the plane defined by the other four atoms is 0.200?(7)?Å in one mol-ecule and 0.627?(5)?Å in the other]. The two independent mol-ecules are disposed about a pseudo center of inversion and are connected by a pair of N-H?O hydrogen bonds. Adjacent dimers are linked by a pair of O-H?O hydrogen bonds, generating a chain running along the b axis.

2011-01-01 | S-EPMC3212299 | BioStudies

(E)-3-Hy-droxy-5,5-dimethyl-2-(3-phenyl-prop-2-en-1-yl)cyclo-hex-2-en-1-one.

Project description:Five of the atoms of the six-membered cyclo-hexene ring of the title compound, C(17)H(20)O(2), are essentially coplanar (r.m.s. deviation = 0.006?Å), with the sixth (the dimethyl-methyl C atom) deviating from the mean plane of the five atoms by 0.610?(2)?Å. This plane is nearly perpendicular to the cinnamyl portion, the two planes being aligned at 85.1?(1)°. Two mol-ecules are linked by an O-H?O hydrogen bond about a center of inversion. The cyclo-hexene ring is disordered over two directly overlapping positions. As a result, the hy-droxy group and the keto O atom cannot be distinguished from one another.

1000-01-01 | S-EPMC3200708 | BioStudies

n-Undeca-nyl 2-(4-chloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(38)ClNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.642?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.053?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

1000-01-01 | S-EPMC2968480 | BioStudies

Benzyl 2-(4-bromo-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-enecarbodithio-ate: first triclinic polymorph.

Project description:The six-membered cyclo-hexene ring in the title compound, C(22)H(22)BrNOS(2), adopts an envelope conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.686?(4)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.025?Å). The mol-ecular conformation is stabilized by an intra-molecular N-H?S hydrogen bond.

1000-01-01 | S-EPMC2968658 | BioStudies

n-Undeca-nyl 2-(2,4-dichloro-anilino)-4,4-dimethyl-6-oxocyclo-hex-1-ene-carbo-dithio-ate.

Project description:The six-membered cyclo-hexene ring in the title compound, C(26)H(37)Cl(2)NOS(2), adopts an envelope-shaped conformation, with the C atom bearing the two methyl groups representing the flap. This atom deviates by 0.658?(7)?Å from the plane passing through the other five atoms of the ring (r.m.s. deviation = 0.005?Å). The mol-ecular conformation is stabilized by an N-H?S hydrogen bond.

2009-01-01 | S-EPMC2968650 | BioStudies

Diethyl 3H-naphtho[2,1-b]pyran-2,3-dicarboxyl-ate.

Project description:The sp(3)-hybridized methine C atom in the title compound, C(19)H(18)O(5), lies out of the mean plane of the remaining 13 atoms of the naphthopyran fused-ring system by 0.571?(1)?Å, and its H atom occupies a pseudo-equatorial site.

1000-01-01 | S-EPMC2968793 | BioStudies

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