Information card for entry 2232480

Structure parameters

• Chemical name: Ethyl 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]- 1<i>H</i>-benzimidazole-5-carboxylate monohydrate
• Formula: C22 H23 Br N4 O3
• Calculated formula: C22 H23 Br N4 O3
• SMILES: Brc1ccc(cc1)c1nc2c(n1CCCn1cncc1)ccc(c2)C(=O)OCC.O
• Title of publication: Ethyl 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate monohydrate
• Authors of publication: Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3060
• a: 9.1854 ± 0.0001 Å
• b: 16.7389 ± 0.0002 Å
• c: 13.7379 ± 0.0002 Å
• α: 90°
• β: 98.283 ± 0.001°
• γ: 90°
• Cell volume: 2090.22 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0612
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes