Information card for entry 2231416

Structure parameters

• Chemical name: Di-<i>n</i>-butyl 4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate
• Formula: C31 H42 N2 O6
• Calculated formula: C31 H42 N2 O6
• SMILES: CCCCOC(=O)c1ccc(c(c1)CN1CN([C@@H]2[C@@H]1CCCC2)Cc1cc(ccc1O)C(=O)OCCCC)O.CCCCOC(=O)c1ccc(c(c1)CN1CN([C@H]2[C@H]1CCCC2)Cc1cc(ccc1O)C(=O)OCCCC)O
• Title of publication: Di-<i>n</i>-butyl 4,4'-dihydroxy-3,3'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate
• Authors of publication: Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2297
• a: 15.4471 ± 0.0003 Å
• b: 8.8103 ± 0.0002 Å
• c: 20.9374 ± 0.0004 Å
• α: 90°
• β: 95.077 ± 0.002°
• γ: 90°
• Cell volume: 2838.27 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes