Information card for entry 2219561

Structure parameters

• Common name: 1S,2S-1-((pyridin-3'-yl)methyl)pyrrolidine-2-carboxylic acid-1, 1'-ium dichloride semihydrate
• Chemical name: (1<i>S</i>,2<i>S</i>)-2-Carboxy-1-(3-pyridiniomethyl)pyrrolidin-1-ium dichloride hemihydrate
• Formula: C11 H17 Cl2 N2 O2.5
• Calculated formula: C11 H17 Cl2 N2 O2.5
• Title of publication: (1<i>S</i>,2<i>S</i>)-2-Carboxy-1-(3-pyridiniomethyl)pyrrolidin-1-ium dichloride hemihydrate
• Authors of publication: Dai, Jing; Wen, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1960
• a: 13.07 ± 0.005 Å
• b: 6.9215 ± 0.0015 Å
• c: 15.027 ± 0.005 Å
• α: 90°
• β: 97.9 ± 0.02°
• γ: 90°
• Cell volume: 1346.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes