Information card for entry 4507567

Structure parameters

• Formula: C11 H12 N4 O4
• Calculated formula: C11 H12 N4 O4
• SMILES: C(=O)(c1c(cc(cc1)N)O)[O-].c1(=O)[nH]ccc([nH+]1)N
• 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: 12.6069 ± 0.0017 Å
• b: 13.6925 ± 0.0018 Å
• c: 14.595 ± 0.002 Å
• α: 90°
• β: 110.973 ± 0.003°
• γ: 90°
• Cell volume: 2352.5 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No