Information card for entry 2216179

Structure parameters

• Chemical name: (<i>R</i>,<i>E</i>)-[4-(Benzyloxy)-2-(cinnamoyloxy)- 4-oxobutyl]trimethylammonium chloride hydrochloride
• Formula: C23 H29 Cl2 N O4
• Calculated formula: C23 H29 Cl2 N O4
• SMILES: c1cccc(c1)COC(=O)C[C@H](C[N+](C)(C)C)OC(=O)/C=C/c1ccccc1.[Cl-].Cl
• Title of publication: (<i>R</i>,<i>E</i>)-[4-(Benzyloxy)-2-(cinnamoyloxy)-4-oxobutyl]trimethylammonium chloride hydrochloride
• Authors of publication: Xun Li; Xiao-Wei Gong; Jin-Pei Li; Wei-Xia Wang; Wen-Fang Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4239 - o4240
• a: 10.167 ± 0.0004 Å
• b: 10.4488 ± 0.0004 Å
• c: 22.9795 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2441.18 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0954
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes