Information card for entry 2238247

Structure parameters

• Chemical name: <i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
• Formula: C23 H30 N2 O4
• Calculated formula: C23 H30 N2 O4
• SMILES: COc1ccc(c(c1)CN1CN([C@@H]2[C@H]1CCCC2)Cc1cc(OC)ccc1O)O
• Title of publication: <i>meso</i>-4,4'-Dimethoxy-2,2'-{[(3a<i>R</i>,7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
• Authors of publication: Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1057 - o1058
• a: 6.4135 ± 0.0003 Å
• b: 11.4099 ± 0.0006 Å
• c: 27.8249 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.15 ± 0.18 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes