Information card for entry 2239829

Structure parameters

• Chemical name: <i>cis</i>-3-Chloro-1,3-dimethyl-<i>N</i>-(4-nitrophenyl)-2-oxocyclopentane-1-carboxamide
• Formula: C14 H15 Cl N2 O4
• Calculated formula: C14 H15 Cl N2 O4
• SMILES: C(=O)([C@@]1(C(=O)[C@](CC1)(C)Cl)C)Nc1ccc(cc1)N(=O)=O.C(=O)([C@]1(C(=O)[C@@](CC1)(C)Cl)C)Nc1ccc(cc1)N(=O)=O
• Title of publication: Relative substituent orientation in the structure of <i>cis</i>-3-chloro-1,3-dimethyl-<i>N</i>-(4-nitrophenyl)-2-oxocyclopentane-1-carboxamide
• Authors of publication: Zeller, Matthias; Warneke, Jonas; Azov, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 121 - 123
• a: 11.4117 ± 0.0004 Å
• b: 16.1679 ± 0.0007 Å
• c: 7.8201 ± 0.0003 Å
• α: 90°
• β: 103.382 ± 0.002°
• γ: 90°
• Cell volume: 1403.66 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes