Information card for entry 2201532

Structure parameters

• Chemical name: carbamoylmethyl 3,4,5-trihydroxybenzoate hydrate
• Formula: C9 H9.67 N O6.33
• Calculated formula: C9 H9.66667 N O6.33333
• SMILES: c1c(O)c(O)c(O)cc1C(=O)OCC(=O)N.O
• Title of publication: A hydrate of carbamoylmethyl 3,4,5-trihydroxybenzoate with three different molecular conformations
• Authors of publication: Andrew Parkin; Simon Parsons; Johanna H. Robertson; Peter A. Tasker
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1348 - o1350
• a: 8.266 ± 0.005 Å
• b: 8.515 ± 0.004 Å
• c: 20.614 ± 0.007 Å
• α: 87.08 ± 0.03°
• β: 86.56 ± 0.03°
• γ: 78.32 ± 0.03°
• Cell volume: 1417.2 ± 1.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes