Information card for entry 2215743

Structure parameters

• Chemical name: 4-[1-(4-Chlorophenyl)-3-oxobutylamino]benzoic acid
• Formula: C17 H16 Cl N O3
• Calculated formula: C17 H16 Cl N O3
• SMILES: Clc1ccc(C(Nc2ccc(cc2)C(=O)O)CC(=O)C)cc1
• Title of publication: 4-[1-(4-Chlorophenyl)-3-oxobutylamino]benzoic acid
• Authors of publication: Narayana, B.; Sunil, K.; Sarojini, B. K.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4420 - o4421
• a: 6.0059 ± 0.0005 Å
• b: 34.018 ± 0.003 Å
• c: 8.0271 ± 0.0006 Å
• α: 90°
• β: 107.727 ± 0.006°
• γ: 90°
• Cell volume: 1562.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes