Information card for entry 2238249

Structure parameters

• Chemical name: 4,4'-Dimethyl-2,2'-{[2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-benzimidazole-1,3-diyl]bis(methylene)}diphenol
• Formula: C23 H30 N2 O2
• Calculated formula: C23 H30 N2 O2
• SMILES: Oc1ccc(cc1CN1CN([C@H]2[C@H]1CCCC2)Cc1cc(C)ccc1O)C
• Title of publication: 4,4'-Dimethyl-2,2'-{[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; Osorio, Héctor Jairo; Maldonado, Mauricio; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1059
• a: 18.5417 ± 0.0009 Å
• b: 6.0597 ± 0.0004 Å
• c: 8.9415 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1004.64 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes