Information card for entry 2232172

Structure parameters

• Chemical name: Dimethyl 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: C25 H30 N2 O6
• Calculated formula: C25 H30 N2 O6
• SMILES: O=C(OC)c1cc(CN2CN([C@H]3[C@H]2CCCC3)Cc2cc(ccc2O)C(=O)OC)c(O)cc1.O=C(OC)c1cc(CN2CN([C@@H]3[C@@H]2CCCC3)Cc2cc(ccc2O)C(=O)OC)c(O)cc1
• Title of publication: Dimethyl 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: 11
• Pages of publication: o2911 - o2912
• a: 26.3472 ± 0.0006 Å
• b: 9.1432 ± 0.0001 Å
• c: 21.6585 ± 0.0004 Å
• α: 90°
• β: 121.139 ± 0.003°
• γ: 90°
• Cell volume: 4465.7 ± 0.2 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: 0.0429
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes