Information card for entry 2236002

Structure parameters

• Chemical name: (±)-<i>trans</i>-5-Benzoyl-4-(3-bromophenyl)-2-(1<i>H</i>-indol-3-yl)-4,5- dihydrofuran-3-carbonitrile
• Formula: C26 H17 Br N2 O2
• Calculated formula: C26 H17 Br N2 O2
• SMILES: Brc1cc([C@H]2[C@@H](OC(=C2C#N)c2c3c([nH]c2)cccc3)C(=O)c2ccccc2)ccc1.Brc1cc([C@@H]2[C@H](OC(=C2C#N)c2c3c([nH]c2)cccc3)C(=O)c2ccccc2)ccc1
• Title of publication: (±)-<i>trans</i>-5-Benzoyl-4-(3-bromophenyl)-2-(1<i>H</i>-indol-3-yl)-4,5-dihydrofuran-3-carbonitrile
• Authors of publication: Suresh, J.; Vishnupriya, R.; Gunasekaran, P.; Perumal, S.; Lakshman, P. L. Nilantha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2397
• a: 9.8003 ± 0.0006 Å
• b: 15.8876 ± 0.001 Å
• c: 13.5588 ± 0.0009 Å
• α: 90°
• β: 100.306 ± 0.003°
• γ: 90°
• Cell volume: 2077.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1076
• 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: Yes