Information card for entry 2225960

Structure parameters

• Common name: (3<i>S</i>,4<i>R</i>)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1- methylazepan-1-ium L-dibenzoyltartrate
• Chemical name: (3<i>S</i>,4<i>R</i>)-3-ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepanium (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropionate
• Formula: C34 H39 N O10
• Calculated formula: C34 H39 N O10
• SMILES: [NH+]1(CCC[C@@H](O)[C@@](c2cc(OC)ccc2)(C1)CC)C.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
• Title of publication: (3<i>S</i>,4<i>R</i>)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepanium (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropionate
• Authors of publication: Chao, Bo; Wang, Xing-Hai; Sun, Jian; Qiu, Zhui-Bai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1092
• a: 7.772 ± 0.003 Å
• b: 14.603 ± 0.006 Å
• c: 15.06 ± 0.006 Å
• α: 75.313 ± 0.006°
• β: 82.182 ± 0.006°
• γ: 88.367 ± 0.006°
• Cell volume: 1638 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes