Information card for entry 2218276

Structure parameters

• Chemical name: (3S,4S)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepan-1-ium D-tartrate dihydrate
• Formula: C20 H35 N O10
• Calculated formula: C20 H35 N O10
• Title of publication: (3<i>S</i>,4<i>S</i>)-3-Ethyl-4-hydroxy-3-(3-methoxyphenyl)-1-methylazepan-1-ium <small>D</small>-tartrate dihydrate
• Authors of publication: Wang, Xing-Hai; Chao, Bo; Qiu, Zhui-Bai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o784
• a: 7.146 ± 0.003 Å
• b: 10.812 ± 0.004 Å
• c: 29.338 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2266.7 ± 1.5 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: 0.0873
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes