Information card for entry 2235122

Structure parameters

• Chemical name: <i>rac</i>-6-Ethoxy-3,3a,4,9b-tetrahydro-1,3-diphenyl-1<i>H</i>- chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Formula: C25 H22 N2 O3
• Calculated formula: C25 H22 N2 O3
• SMILES: O1c2c([C@H]3N(O[C@@H]([C@]3(C1)C#N)c1ccccc1)c1ccccc1)cccc2OCC.O1c2c([C@@H]3N(O[C@H]([C@@]3(C1)C#N)c1ccccc1)c1ccccc1)cccc2OCC
• Title of publication: <i>rac</i>-6-Ethoxy-3,3a,4,9b-tetrahydro-1,3-diphenyl-1<i>H</i>-chromeno[4,3-<i>c</i>]isoxazole-3a-carbonitrile
• Authors of publication: Paramasivam, S.; Srinivasan, J.; Seshadri, P. R.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1660
• a: 15.2994 ± 0.0009 Å
• b: 7.5421 ± 0.0005 Å
• c: 18.7248 ± 0.0012 Å
• α: 90°
• β: 107.596 ± 0.004°
• γ: 90°
• Cell volume: 2059.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes