Information card for entry 1551767

Structure parameters

• Common name: (R)-nipecotic acid ethyl ester (R,R)-tartaric acid
• Chemical name: (R)-nipecotic acid ethyl ester (R,R)-tartaric acid
• Formula: C12 H21 N O8
• Calculated formula: C12 H21 N O8
• SMILES: O(C(=O)[C@H]1C[NH2+]CCC1)CC.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
• Title of publication: Crystal Structure of (2R,3R)-Tartaric Acid Complex of (R)-Nipecotic Acid Ethyl Ester
• Authors of publication: KIMINO, Taira; FUJII, Isao
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 11
• a: 8.2837 ± 0.0009 Å
• b: 25.437 ± 0.006 Å
• c: 7.288 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1535.7 ± 0.4 ų
• Cell temperature: 298 ± 4 K
• Ambient diffraction temperature: 298 ± 3 K
• Number of distinct elements: 4
• 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: 0.088
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No