Information card for entry 4507333

Structure parameters

• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: O=C([O-])c1c(O)cc(N)cc1.[nH+]1ccc(N)cc1
• Title of publication: Multiple Crystal Forms ofp-Aminosalicylic Acid: Salts, Salt Co-Crystal Hydrate, Co-Crystals, and Co-Crystal Polymorphs
• Authors of publication: Goswami, Pramod Kumar; Thaimattam, Ram; Ramanan, Arunachalam
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 360
• a: 13.3978 ± 0.0019 Å
• b: 12.5471 ± 0.0017 Å
• c: 13.8797 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No