Information card for entry 2229810

Structure parameters

• Chemical name: 3-(3-Chlorophenyl)-1-methyl-3,3a,4,9b-tetrahydro-1<i>H</i>- chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Formula: C18 H15 Cl N2 O2
• Calculated formula: C18 H15 Cl N2 O2
• SMILES: c12ccccc1[C@@H]1[C@](CO2)([C@@H](c2cc(ccc2)Cl)ON1C)C#N.c12ccccc1[C@H]1[C@@](CO2)([C@H](c2cc(ccc2)Cl)ON1C)C#N
• Title of publication: 3-(3-Chlorophenyl)-1-methyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Authors of publication: Swaminathan, K.; Sethusankar, K.; Murugan, G.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o799
• a: 10.0141 ± 0.0004 Å
• b: 9.2358 ± 0.0003 Å
• c: 17.5945 ± 0.0006 Å
• α: 90°
• β: 102.354 ± 0.002°
• γ: 90°
• Cell volume: 1589.6 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes