Information card for entry 2233623

Structure parameters

• Chemical name: Ethyl 2-benzyl-3-[3-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-4,6- dioxo-5-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
• Formula: C37 H31 Cl N4 O4
• Calculated formula: C37 H31 Cl N4 O4
• SMILES: Clc1ccc(c2nn(cc2[C@@H]2N([C@H]([C@@H]3C(=O)N(C(=O)[C@H]23)c2ccccc2)C(=O)OCC)Cc2ccccc2)c2ccccc2)cc1.Clc1ccc(c2nn(cc2[C@H]2N([C@@H]([C@H]3C(=O)N(C(=O)[C@@H]23)c2ccccc2)C(=O)OCC)Cc2ccccc2)c2ccccc2)cc1
• Title of publication: Ethyl 2-benzyl-3-[3-(4-chlorophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
• Authors of publication: Kamatchi, P.; Jagadeesan, G.; Pramesh, M.; Perumal, P. T.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o552
• a: 12.8293 ± 0.0008 Å
• b: 13.3467 ± 0.0008 Å
• c: 22.0754 ± 0.0011 Å
• α: 83.897 ± 0.004°
• β: 81.585 ± 0.005°
• γ: 62.213 ± 0.006°
• Cell volume: 3304.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1283
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes