Information card for entry 7208261

Structure parameters

• Common name: 5-acetylamino-2-hydroxobenzoic acid monohydrate
• Chemical name: 5-acetylamino-2-hydroxobenzoic acid monohydrate
• Formula: C9 H11 N O5
• Calculated formula: C9 H11 N O5
• SMILES: c1(c(ccc(c1)NC(=O)C)O)C(=O)O.O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 3.7472 ± 0.0004 Å
• b: 11.5109 ± 0.0017 Å
• c: 21.979 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 948 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No