Information card for entry 2238405

Structure parameters

• Chemical name: Ethyl 3-(4-chlorophenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate
• Formula: C25 H21 Cl N2 O2 Se
• Calculated formula: C25 H21 Cl N2 O2 Se
• SMILES: c1ccccc1c1c([C@H](c2ccc(cc2)Cl)[C@@H](c2ccccc2)C(=O)OCC)[se]nn1.c1ccccc1c1c([C@@H](c2ccc(cc2)Cl)[C@H](c2ccccc2)C(=O)OCC)[se]nn1
• Title of publication: Ethyl 3-(4-chlorophenyl)-2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)propanoate
• Authors of publication: Sugumar, P.; Sankari, S.; Manisankar, P.; Thiruselvam, V.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1239
• a: 12.1337 ± 0.0003 Å
• b: 12.2267 ± 0.0003 Å
• c: 16.4423 ± 0.0004 Å
• α: 90°
• β: 107.744 ± 0.001°
• γ: 90°
• Cell volume: 2323.26 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes