Information card for entry 2237325

Structure parameters

• Chemical name: 3-{5-Ethoxycarbonyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>- benzimidazol-2-yl}benzoic acid
• Formula: C24 H25 N3 O5
• Calculated formula: C24 H25 N3 O5
• SMILES: CCOC(=O)c1ccc2c(c1)nc(n2CCCN1CCCC1=O)c1cccc(c1)C(=O)O
• Title of publication: 3-{5-Ethoxycarbonyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>-benzimidazol-2-yl}benzoic acid
• Authors of publication: Yoon, Yeong Keng; Ali, Mohamed Ashraf; Tan, Soo Choon; Rosli, Mohd Mustaqim; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o304
• a: 9.3097 ± 0.0003 Å
• b: 24.8252 ± 0.0007 Å
• c: 9.6761 ± 0.0003 Å
• α: 90°
• β: 112.322 ± 0.001°
• γ: 90°
• Cell volume: 2068.71 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes