Information card for entry 2234036

Structure parameters

• Chemical name: Triethylammonium (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
• Formula: C24 H29 N O8
• Calculated formula: C24 H29 N O8
• SMILES: c1(ccccc1)C(=O)O[C@@H](C(=O)[O-])[C@H](C(=O)O)OC(=O)c1ccccc1.C(C)[NH+](CC)CC
• Title of publication: Triethylammonium (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate
• Authors of publication: Li, Shang-Ju; Zhang, Rong-Jia; Hou, Guang-Feng; Li, Guang-Ming; Yan, Peng-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o651
• a: 11.2148 ± 0.0012 Å
• b: 12.9835 ± 0.0013 Å
• c: 15.9499 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0712
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes