Information card for entry 2010061

Structure parameters

• Chemical name: (-)-(3S,4R)-1-[4-Cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl- 4-piperidinecarboxylic acid Hydrobromide
• Formula: C26 H30 Br F N2 O2
• Calculated formula: C26 H30 Br F N2 O2
• Title of publication: Structure and absolute configuration of (‒)-(3<i>S</i>,4<i>R</i>)-4-carboxy-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidinium bromide (levocabastine hydrobromide)
• Authors of publication: Blaton, N.M.; Peeters, O.M.; De Ranter, C.J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1501 - 1503
• a: 6.592 ± 0.001 Å
• b: 21.621 ± 0.004 Å
• c: 16.894 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.8 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 0.91
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No