Information card for entry 2208629

Structure parameters

• Chemical name: Isonipecotate chloride
• Formula: C6 H12 Cl N O2
• Calculated formula: C6 H12 Cl N O2
• SMILES: [Cl-].OC(=O)C1CC[NH2+]CC1
• Title of publication: Isonipecotate chloride
• Authors of publication: Zhi-Cheng Ma; Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1250 - o1251
• a: 7.0405 ± 0.0007 Å
• b: 7.4902 ± 0.0007 Å
• c: 15.2806 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 805.82 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes