Information card for entry 2229270

Structure parameters

• Chemical name: <i>rac</i>-4-[4-Cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxy- <i>N</i>,<i>N</i>-dimethylbutanaminium hemifumarate
• Formula: C22 H25 F N2 O4
• Calculated formula: C22 H25 F N2 O4
• Title of publication: <i>rac</i>-4-[4-Cyano-2-(hydroxymethyl)phenyl]-4-(4-fluorophenyl)-4-hydroxy-<i>N</i>,<i>N</i>-dimethylbutanaminium hemifumarate
• Authors of publication: Wang, En-Ju; Chen, Guang-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o284
• a: 8.3312 ± 0.0009 Å
• b: 8.8372 ± 0.0011 Å
• c: 15.0396 ± 0.0013 Å
• α: 92.236 ± 0.001°
• β: 102.681 ± 0.002°
• γ: 107.508 ± 0.002°
• Cell volume: 1023.64 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0782
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes