Information card for entry 7210827

Structure parameters

• Formula: C7 H17 Cl N2 O2
• Calculated formula: C7 H17 Cl N2 O2
• SMILES: [Cl-].O=C(N)OC(C)C[N+](C)(C)C
• Title of publication: Comprehensive determination of the solid state stability of bethanechol chloride active pharmaceutical ingredient using combined analytical tools
• Authors of publication: Rotival, Romain; Corvis, Yohann; Cartigny, Yohann; Négrier, Philippe; Marchivie, Mathieu; Massip, Stéphane; Gana, Inès; Lemoine, Pascale; Espeau, Philippe
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 7970
• a: 7.0933 ± 0.0006 Å
• b: 16.2066 ± 0.0011 Å
• c: 8.8042 ± 0.0007 Å
• α: 90°
• β: 93.749 ± 0.003°
• γ: 90°
• Cell volume: 1009.95 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No