Information card for entry 2210596

Structure parameters

• Chemical name: 2-Hydroxy-5-nitrobenzyl alcohol
• Formula: C7 H7 N O4
• Calculated formula: C7 H7 N O4
• SMILES: Oc1c(cc(N(=O)=O)cc1)CO
• Title of publication: 2-Hydroxy-5-nitrobenzyl alcohol
• Authors of publication: Lei, Gang; Zhang, Huan-Xia; Gu, Shao-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4224 - o4225
• a: 7.2099 ± 0.0003 Å
• b: 9.6277 ± 0.0004 Å
• c: 21.5374 ± 0.0008 Å
• α: 90°
• β: 98.091 ± 0.001°
• γ: 90°
• Cell volume: 1480.13 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes