Information card for entry 2233217

Structure parameters

• Chemical name: Ethyl 2-(1,3-benzodioxol-5-yl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]- 1<i>H</i>-benzimidazole-5-carboxylate
• Formula: C23 H22 N4 O4
• Calculated formula: C23 H22 N4 O4
• SMILES: O(C(=O)c1cc2nc(n(c2cc1)CCCn1ccnc1)c1ccc2OCOc2c1)CC
• Title of publication: Ethyl 2-(1,3-benzodioxol-5-yl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate
• Authors of publication: Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o247 - o248
• a: 15.8554 ± 0.0002 Å
• b: 15.3988 ± 0.0002 Å
• c: 16.2292 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3962.43 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes