Information card for entry 1572307

Structure parameters

• Common name: Pinaverium bromide
• Chemical name: 4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-{2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl}morpholin-4-ium bromide
• Formula: C26 H41 Br2 N O4
• Calculated formula: C26 H41 Br2 N O4
• Title of publication: Pinaverium bromide
• Authors of publication: Rousselin, Yoann; Clavel, Alexandre
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 8
• a: 16.4966 ± 0.0006 Å
• b: 8.8166 ± 0.0003 Å
• c: 18.9475 ± 0.0007 Å
• α: 90°
• β: 99.265 ± 0.002°
• γ: 90°
• Cell volume: 2719.85 ± 0.17 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No