Information card for entry 8107181

Structure parameters

• Formula: C10 H11 N3 O6
• Calculated formula: C10 H11 N3 O6
• Title of publication: Crystal structure of (Z)-2-(1-bromo-2-phenylvinyl)-5-ethyl-2-methyl-1,3-dioxane-5-carboxylic acid, C15H17Br1O4
• Authors of publication: Jia, Guo-Kai; Yuan, Xian-You
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 661 - 662
• a: 7.4928 ± 0.0012 Å
• b: 14.86 ± 0.003 Å
• c: 11.0593 ± 0.0018 Å
• α: 90°
• β: 109.465 ± 0.005°
• γ: 90°
• Cell volume: 1161 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No