Information card for entry 2227220

Structure parameters

• Chemical name: 4,4'-Dichloro-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: C21 H24 Cl2 N2 O2
• Calculated formula: C21 H24 Cl2 N2 O2
• SMILES: Oc1ccc(cc1CN1CN([C@H]2[C@H]1CCCC2)Cc1cc(Cl)ccc1O)Cl
• Title of publication: 4,4'-Dichloro-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; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2643
• a: 5.9529 ± 0.0002 Å
• b: 18.3846 ± 0.0005 Å
• c: 8.9704 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 981.74 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0231
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes