Information card for entry 2231516

Structure parameters

• Chemical name: Ethyl 1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-2-(4-chlorophenyl)-1<i>H</i>- benzo[<i>d</i>]imidazole-5-carboxylate dihydrate
• Formula: C22 H25 Cl N4 O4
• Calculated formula: C22 H25 Cl N4 O4
• SMILES: Clc1ccc(c2nc3cc(ccc3n2CCCn2cncc2)C(=O)OCC)cc1.O.O
• Title of publication: Ethyl 1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-2-(4-chlorophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazole-5-carboxylate dihydrate
• Authors of publication: Yoon, Yeong Keng; Ali, Mohamed Ashraf; Wei, Ang Chee; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2405
• a: 9.0611 ± 0.0001 Å
• b: 13.8393 ± 0.0002 Å
• c: 18.047 ± 0.0003 Å
• α: 90°
• β: 92.386 ± 0.001°
• γ: 90°
• Cell volume: 2261.12 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0676
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes