Information card for entry 8102373

Structure parameters

• Formula: C9 H11 N O4
• Calculated formula: C9 H11 N O4
• SMILES: O=N(=O)c1cc(c(c(c1)CO)C)CO
• Title of publication: Crystal structure of 1,3-bis(hydroxymethyl)-2-methyl-5-nitrobenzene, C9H11NO4
• Authors of publication: Chang-Lun Shao; Mei-Yan Wei; Xiu-Li Zhang; Zhen Liu; Chang-Yun Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 2
• Pages of publication: 183
• a: 7.8446 ± 0.0014 Å
• b: 8.5168 ± 0.0015 Å
• c: 14.468 ± 0.003 Å
• α: 88.441 ± 0.003°
• β: 83.235 ± 0.003°
• γ: 70.919 ± 0.003°
• Cell volume: 907.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No