Information card for entry 4507568

Structure parameters

• Formula: C15 H19 N7 O6
• Calculated formula: C15 H19 N7 O6
• SMILES: C(=O)(c1c(cc(cc1)N)O)[O-].c1(=O)[nH]ccc([nH+]1)N.c1(=O)[nH]ccc(n1)N.O
• 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: 7.4285 ± 0.0006 Å
• b: 22.0769 ± 0.0018 Å
• c: 10.9219 ± 0.001 Å
• α: 90°
• β: 101.461 ± 0.009°
• γ: 90°
• Cell volume: 1755.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1441
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No