Information card for entry 2236450

Structure parameters

• Chemical name: Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]- 1<i>H</i>-1,3-benzimidazole-5-carboxylate monohydrate
• Formula: C27 H34 N4 O5
• Calculated formula: C27 H34 N4 O5
• SMILES: O(C(=O)c1cc2nc(n(c2cc1)CCCN1CCCC1=O)c1ccc(N2CCOCC2)cc1)CC.O
• Title of publication: Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>-1,3-benzimidazole-5-carboxylate monohydrate
• Authors of publication: Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2967 - o2968
• a: 12.2602 ± 0.0003 Å
• b: 13.7267 ± 0.0004 Å
• c: 15.3163 ± 0.0004 Å
• α: 99.357 ± 0.001°
• β: 93.7 ± 0.001°
• γ: 94.003 ± 0.001°
• Cell volume: 2529.56 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes