Information card for entry 2237403

Structure parameters

• Chemical name: 3-(2-Methylphenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a- carbonitrile
• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: c12ccccc1C1[C@]([C@H](c3ccccc3C)ON=1)(CO2)C#N.c12ccccc1C1[C@@]([C@@H](c3ccccc3C)ON=1)(CO2)C#N
• Title of publication: 3-(2-Methylphenyl)-3a,4-dihydro-3<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Authors of publication: Suresh, G.; Srinivasan, J.; Bakthadoss, M.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o181
• a: 19.326 ± 0.003 Å
• b: 10.7866 ± 0.0017 Å
• c: 6.9072 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes