Information card for entry 8107190

Structure parameters

• Formula: C12 H13 N O7
• Calculated formula: C12 H13 N O7
• SMILES: O=N(=O)c1ccc(O)c(c1)[C@@H]1OC[C@@](CO1)(C(=O)O)C
• Title of publication: Crystal structure of 2-(2-hydroxy-5-nitrophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid, C12H13N1O7
• 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: 693 - 694
• a: 11.416 ± 0.007 Å
• b: 13.86 ± 0.008 Å
• c: 8.215 ± 0.005 Å
• α: 90°
• β: 99.607 ± 0.006°
• γ: 90°
• Cell volume: 1281.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No