Information card for entry 2230398

Structure parameters

• Common name: 4,4'-Difluoro-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
• Chemical name: 4-fluoro-2-({3-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzodiazol-1-yl}methyl)phenol
• Formula: C21 H24 F2 N2 O2
• Calculated formula: C21 H24 F2 N2 O2
• SMILES: Fc1ccc(O)c(CN2CN([C@@H]3[C@@H]2CCCC3)Cc2c(O)ccc(F)c2)c1.Fc1ccc(O)c(CN2CN([C@H]3[C@H]2CCCC3)Cc2c(O)ccc(F)c2)c1
• Title of publication: 4,4'-Difluoro-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; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1542
• a: 5.4605 ± 0.0001 Å
• b: 12.4661 ± 0.0003 Å
• c: 14.3363 ± 0.0004 Å
• α: 108.053 ± 0.003°
• β: 91.319 ± 0.002°
• γ: 97.437 ± 0.002°
• Cell volume: 917.98 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.95
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes