Information card for entry 4509600

Structure parameters

• Common name: ASA_Dioxane_solvate
• Formula: C9 H11 N O4
• Calculated formula: C9 H11 N O4
• 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: 13.865 ± 0.0003 Å
• b: 6.707 ± 0.0002 Å
• c: 10.566 ± 0.0003 Å
• α: 90°
• β: 110.612 ± 0.002°
• γ: 90°
• Cell volume: 919.66 ± 0.04 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: 0.08
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No