Information card for entry 2238640

Structure parameters

• Chemical name: 8-Bromo-3-(4-ethylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>- chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Formula: C25 H21 Br N2 O2
• Calculated formula: C25 H21 Br N2 O2
• SMILES: Brc1cc2[C@H]3N(O[C@@H]([C@]3(COc2cc1)C#N)c1ccc(cc1)CC)c1ccccc1.Brc1cc2[C@@H]3N(O[C@H]([C@@]3(COc2cc1)C#N)c1ccc(cc1)CC)c1ccccc1
• Title of publication: 8-Bromo-3-(4-ethylphenyl)-1-phenyl-3,3a,4,9b-tetrahydro-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Srinivasan, J.; Bakthadoss, M.; Gunasekaran, B.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1533
• a: 9.8813 ± 0.0003 Å
• b: 9.9921 ± 0.0003 Å
• c: 11.1587 ± 0.0003 Å
• α: 94.125 ± 0.002°
• β: 92.196 ± 0.002°
• γ: 101.5 ± 0.002°
• Cell volume: 1075.27 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No