Information card for entry 4509602

Structure parameters

• Formula: C11 H17 N3 O3
• Calculated formula: C11 H17 N3 O3
• SMILES: Oc1c(ccc(N)c1)C(=O)[O-].N1CC[NH2+]CC1
• Title of publication: Crystal Forms of the Antibiotic 4-Aminosalicylic Acid: Solvates and Molecular Salts with Dioxane, Morpholine, and Piperazine
• Authors of publication: André, Vânia; Braga, Dario; Grepioni, Fabrizia; Duarte, M. Teresa
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5108
• a: 10.3122 ± 0.0012 Å
• b: 7.6976 ± 0.0008 Å
• c: 15.4938 ± 0.0018 Å
• α: 90°
• β: 101.915 ± 0.008°
• γ: 90°
• Cell volume: 1203.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No