Information card for entry 2231106

Structure parameters

• Chemical name: 4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[(3a<i>R</i>,7a<i>R</i>/3a<i>S</i>, 7a<i>S</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3- diyl)bis(methylene)]diphenol
• Formula: C25 H32 Cl2 N2 O2
• Calculated formula: C25 H32 Cl2 N2 O2
• SMILES: Oc1cc(C)c(c(c1CN1CN([C@H]2[C@H]1CCCC2)Cc1c(O)cc(c(c1C)Cl)C)C)Cl.Oc1cc(C)c(c(c1CN1CN([C@@H]2[C@@H]1CCCC2)Cc1c(O)cc(c(c1C)Cl)C)C)Cl
• Title of publication: 4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[(3a<i>R</i>,7a<i>R</i>/3a<i>S</i>,7a<i>S</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: 8
• Pages of publication: o2131
• a: 16.6512 ± 0.0007 Å
• b: 9.6962 ± 0.0003 Å
• c: 14.4423 ± 0.0006 Å
• α: 90°
• β: 98.892 ± 0.003°
• γ: 90°
• Cell volume: 2303.73 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.034
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 2.54
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes