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8,8-Dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-10,12-dione.

ABSTRACT: In the title compound, C(18)H(15)NO(3), 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 cyclo-hexa-none 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 cyclo-hexa-none rings is 12.95?(6)°. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, leading to chains running along [011].

SUBMITTER: Srinivasan T

PROVIDER: S-EPMC3569786 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

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2-Chloro-8,8-dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-10,12-dione.

Project description:The asymmetric unit of the title compound, C(18)H(14)ClNO(3), contains two independent mol-ecules (A and B). In both mol-ecules, the cyclo-hexa-none ring has a chair conformation. The dihedral angles between the pyran ring and the pyridine and chloro-phenyl 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 mol-ecules are linked via C-H?O hydrogen bonds, forming double-stranded chains along [100]. They lie parallel to the double-stranded chains formed by the B mol-ecules, which are also linked via C-H?O hydrogen bonds. The chains stack up the c axis in an -A-A-B-B-A-A- manner, with a number of ?-? inter-actions involving A and B mol-ecules; the centroid-centroid distances vary from 3.4862?(11) to 3.6848?(11)?Å

2013-01-01 | S-EPMC3569785 | BioStudies

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

Project description: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.

1000-01-01 | S-EPMC3089221 | BioStudies

11?,17a?-Dihydr-oxy-17a?-methyl-d-homoandrosta-1,4-diene-3,17-dione monohydrate.

Project description:In the title compound, C(21)H(28)O(4)·H(2)O, the cyclo-hexa-dienone ring is planar (r.m.s. deviation 0.0186?Å), whereas the two cyclo-hexane rings and the cyclo-hexa-none ring adopt chair conformations. The crystal structure is stabilized by O-H?O and C-H?O hydrogen bonds.

1000-01-01 | S-EPMC2968801 | BioStudies

7,7-[Ethane-1,2-diylbis(oxy)]-2-[hydroxy(phenyl)methyl]bicyclo[3.3.1]nonan-3-one.

Project description:In the title compound, C18H22O4, the cyclo-hexane and cyclo-hexa-none rings adopt normal chair and half-chair conformations, respectively. The dioxolane ring is almost planar, with an r.m.s. deviation of 0.094?(3)?Å. In the crystal, mol-ecules are connected by O-H?O hydrogen bonds, forming 21 helical chains along the a-axis direction. The chains are further connected by C-H?O hydrogen bonds.

1000-01-01 | S-EPMC4051080 | BioStudies

Oosporein from Tremella fuciformis.

Project description:THE TITLE COMPOUND [SYSTEMATIC NAME: 3,3',6,6'-tetra-hydroxy-4,4'-dimethyl-1,1'-bi(cyclo-hexa-3,6-diene)-2,2',5,5'-tetra-one], C(14)H(10)O(8), was isolated from Tremella fuciformis. The mol-ecule has 2 symmetry, with the mid-point of the C-C bond linking the cyclo-hexa-dienedione rings located on a twofold rotation axis. In the mol-ecule, the ring is approximately planar, with an r.m.s. deviation of 0.0093?Å, and the two rings make a dihedral angle of 67.89?(5)°. Inter-molecular O-H?O hydrogen bonding occurs in the crystal structure.

2012-01-01 | S-EPMC3344162 | BioStudies

2-Amino-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

Project description:The title compound, C(9)H(10)N(2)S, was synthesized according to Gewald procedures by the reaction of cyclo-hexa-none with malonitrile and sulfur in the presence morpholine. The cyclo-hexane ring adopts a half-chair conformation and the thio-phene ring is essentially planar (r.m.s. deviation = 0.05?Å). The crystal packing is stabilized by two inter-molecular N-H?N hydrogen bonds, which link the mol-ecules into centrosymmetric rings with graph-set motif R(2) (2)(12).

1000-01-01 | S-EPMC3238832 | BioStudies

Cyclo-hexa-2,5-diene-1,4-dione-1,2,4,5-tetra-fluoro-3,6-diiodo-benzene (1/1).

Project description:The asymmetric unit of the title co-crystal adduct, C(6)H(4)O(2)·C(6)F(4)I(2), comprises a half-mol-ecule each of cyclo-hexa-2,5-diene-1,4-dione and 1,2,4,5-tetra-fluoro-3,6-diiodo-benzene. The C(6)F(4)I(2) mol-ecule is almost planar (r.m.s. deviation = 0.0062?Å). In the crystal, the components are connected through O?I halogen bonds [3.017?(11)?Å], leading to the formation of wavelike chains along the a axis. The crystal packing also features C-H?F inter-actions.

1000-01-01 | S-EPMC3344551 | BioStudies

Methyl 2,2-dimeth-oxy-8-oxo-1-oxaspiro-[4.5]deca-6,9-diene-3-carboxyl-ate.

Project description:In the title mol-ecule, C(13)H(16)O(6), the cyclo-hexa-1,4-diene ring adopts a flat boat conformation (r.m.s. deviation from planarity = 0.060?Å) and the five-membered tetra-hydro-furan ring adopts an envelope conformation with the carboxyl group-substituted C atom as the flap. The dihedral angle at the spiro junction is 89.1?(1)°. In the crystal, mol-ecules are linked through weak C-H?O and van der Waals inter-actions.

1000-01-01 | S-EPMC3344095 | BioStudies

(3aS,4S,6S,7aR)-Hexahydro-3a,5,5-trimethyl-2-phenyl-4,6-methano-1,3,2-benzodioxaborole.

Project description:The mol-ecule of the title compound, C(16)H(21)BO(2), comprises a chiral fused tricyclic system containing five-membered (1,3,2-dioxaborolane), six-membered (cyclo-hexa-ne) and four-membered (cyclo-butane) rings. The 1,3,2-dioxaborolane ring is almost planar (r.m.s. deviation = 0.035?Å), and the syn H and Me substituents at this ring are in an eclipsed conformation. The cyclo-hexane and cyclo-butane rings adopt sofa and butterfly conformations, respectively. The B atom has a trigonal-planar configuration (sum of the bond angles = 360.0°). The phenyl ring is practically coplanar with the 1,3,2-dioxaborolane ring [dihedral angle between the ring planes = 1.96?(8)°]. The absolute structure was determined from the known configuration of (+)-pinanediol which was used in the synthesis. In the crystal, weak C-H??(Ph) inter-actions occur.

1000-01-01 | S-EPMC3515203 | BioStudies

N-Acetyl-N-[2,4-dicyano-1-(4-meth-oxy-phen-yl)-9,10-dihydro-phenanthren-3-yl]acetamide.

Project description:In the title compound, C(27)H(21)N(3)O(3), the cyclo-hexa-1,3-diene ring has a screw-boat conformation, and the fused ring system is folded, the dihedral angle between the outer benzene rings being 27.61?(6)°. The N-acetyl-acetamide residue (r.m.s. deviation = 0.0935?Å) has an anti conformation and is essentially perpendicular to the benzene ring to which it is connected [dihedral angle = 89.14?(6)°]; the meth-oxy-benzene group is also twisted out of this ring [dihedral angle = 59.47?(7)°]. The three-dimensional architecture is consolidated by C-H?O and C-H?? inter-actions.

1000-01-01 | S-EPMC3344116 | BioStudies

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