Information card for entry 2204046

Structure parameters

• Formula: C8 H11 N O4
• Calculated formula: C8 H11 N O4
• SMILES: Oc1c(cccc1O)C(=O)NC.O
• Title of publication: 2,3-Dihydroxy-<i>N</i>-methylbenzamide monohydrate
• Authors of publication: Jose Escalada; Danna Freedman; Eric J. Werner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1296 - o1298
• a: 7.2905 ± 0.0008 Å
• b: 9.481 ± 0.001 Å
• c: 11.886 ± 0.001 Å
• α: 90°
• β: 93.28 ± 0.002°
• γ: 90°
• Cell volume: 820.23 ± 0.14 ų
• Cell temperature: 126.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 2.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes