Information card for entry 2237016

Structure parameters

• Chemical name: 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran- 3-carbonitrile
• Formula: C29 H24 N2 O2
• Calculated formula: C29 H24 N2 O2
• SMILES: O1C(=C(C#N)[C@H]([C@@H]1C(=O)c1ccccc1)c1ccc(cc1)C(C)C)c1c[nH]c2ccccc12.O1C(=C(C#N)[C@@H]([C@H]1C(=O)c1ccccc1)c1ccc(cc1)C(C)C)c1c[nH]c2ccccc12
• Title of publication: 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran-3-carbonitrile
• Authors of publication: Rajni Swamy, V.; Krishnakumar, R. V.; Srinivasan, N.; Gunasekaran, P.; Perumal, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3441
• a: 17.1073 ± 0.0004 Å
• b: 8.123 ± 0.0002 Å
• c: 17.616 ± 0.0004 Å
• α: 90°
• β: 110.325 ± 0.001°
• γ: 90°
• Cell volume: 2295.55 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes