Information card for entry 2311431

Structure parameters

• Chemical name: 4-(Benzhydryloxy)-1-[4-(4-<i>tert</i>-butylphenyl)-4-oxobutyl]piperidinium 3,5-dinitrobenzoate
• Formula: C39 H43 N3 O8
• Calculated formula: C39 H43 N3 O8
• Title of publication: Crystal structure of ebastinium 3,5-di-nitro-benzoate.
• Authors of publication: Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Kumar, S. Madan; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1513 - 1516
• a: 5.9168 ± 0.0003 Å
• b: 28.3733 ± 0.0012 Å
• c: 21.0782 ± 0.0011 Å
• α: 90°
• β: 97.836 ± 0.005°
• γ: 90°
• Cell volume: 3505.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No