Information card for entry 2238579

Structure parameters

• Chemical name: 1-{2-(4-Chlorobenzyloxy)-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole propan-2-ol monosolvate
• Formula: C29 H34 Cl N3 O3
• Calculated formula: C29 H34 Cl N3 O3
• SMILES: Clc1ccc(COC(Cn2cnc3c2cccc3)c2ccc(N3CCOCC3)cc2)cc1.OC(C)C
• Title of publication: 1-{2-(4-Chlorobenzyloxy)-2-[4-(morpholin-4-yl)phenyl]ethyl}-1<i>H</i>-benzimidazole propan-2-ol monosolvate
• Authors of publication: Özel Güven, Özden; Çapanlar, Seval; Adler, Philip D. F.; Coles, Simon J.; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1437 - o1438
• a: 10.6542 ± 0.0003 Å
• b: 11.5152 ± 0.0004 Å
• c: 11.6853 ± 0.0004 Å
• α: 87.01 ± 0.003°
• β: 83.703 ± 0.003°
• γ: 71.572 ± 0.002°
• Cell volume: 1351.66 ± 0.08 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes