Information card for entry 2230427

Structure parameters

• Chemical name: Methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin- 4-yl)-3-oxopropanoate
• Formula: C21 H19 Cl N2 O5
• Calculated formula: C21 H19 Cl N2 O5
• SMILES: c1(ccc(cc1)Cl)C(=O)[C@H](C(=O)OC)[C@@]1(C(=O)N(C(=O)N1C)C)c1ccccc1.c1(ccc(cc1)Cl)C(=O)[C@@H](C(=O)OC)[C@]1(C(=O)N(C(=O)N1C)C)c1ccccc1
• Title of publication: Methyl 3-(4-chlorophenyl)-2-(1,3-dimethyl-2,5-dioxo-4-phenylimidazolidin-4-yl)-3-oxopropanoate
• Authors of publication: Zhang, Dongxue; Deng, Cong; Yang, Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1508
• a: 11.4644 ± 0.0011 Å
• b: 12.0231 ± 0.0012 Å
• c: 15.1184 ± 0.0015 Å
• α: 90°
• β: 101.731 ± 0.002°
• γ: 90°
• Cell volume: 2040.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes