Information card for entry 2237287

Structure parameters

• Chemical name: <i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</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 F2 N2 O2
• Calculated formula: C21 H24 F2 N2 O2
• SMILES: Fc1cc(CN2[C@@H]3[C@H](N(Cc4c(O)ccc(F)c4)C2)CCCC3)c(O)cc1
• Title of publication: <i>meso</i>-4,4'-Difluoro-2,2'-{[(3a<i>R</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; Kučeraková, Monika; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o217
• a: 15.4029 ± 0.0004 Å
• b: 18.7822 ± 0.0004 Å
• c: 6.1639 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1783.22 ± 0.08 ų
• Cell temperature: 120 ± 0.5 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes