Information card for entry 2231646

Structure parameters

• Chemical name: 4,4'-Dimethoxy-2,2'-{[(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)}diphenol
• Formula: C23 H30 N2 O4
• Calculated formula: C23 H30 N2 O4
• SMILES: Oc1c(CN2CN([C@@H]3CCCC[C@@H]23)Cc2c(O)ccc(OC)c2)cc(OC)cc1.Oc1c(CN2CN([C@H]3CCCC[C@H]23)Cc2c(O)ccc(OC)c2)cc(OC)cc1
• Title of publication: 4,4'-Dimethoxy-2,2'-{[(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)}diphenol
• 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: o2298 - o2299
• a: 12.7693 ± 0.0003 Å
• b: 10.4365 ± 0.0002 Å
• c: 16.3229 ± 0.0004 Å
• α: 90°
• β: 109.579 ± 0.003°
• γ: 90°
• Cell volume: 2049.53 ± 0.09 ų
• Cell temperature: 119.9 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes