Information card for entry 4507573

Structure parameters

• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: [O-]C(=O)c1cc(ccc1O)[NH3+]
• Title of publication: 4-Aminosalicylic Acid Adducts
• Authors of publication: Cherukuvada, Suryanarayan; Bolla, Geetha; Sikligar, Kanishka; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1551
• a: 3.7161 ± 0.0004 Å
• b: 7.3629 ± 0.0009 Å
• c: 23.307 ± 0.003 Å
• α: 90°
• β: 91.889 ± 0.002°
• γ: 90°
• Cell volume: 637.36 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No