Information card for entry 4509915

Structure parameters

• Formula: C19 H18 Cl N3 O7 S
• Calculated formula: C19 H18 Cl N3 O7 S
• SMILES: Clc1cc(NCc2occc2)c(C(=O)O)cc1S(=O)(=O)N.O=C(O)c1ccc(N)cc1
• Title of publication: Furosemide Cocrystals: Structures, Hydrogen Bonding, and Implications for Properties
• Authors of publication: Harriss, Bethany I.; Vella-Zarb, Liana; Wilson, Claire; Evans, Ivana Radosavljevic
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 783
• a: 26.823 ± 0.005 Å
• b: 4.7607 ± 0.001 Å
• c: 18.427 ± 0.004 Å
• α: 90°
• β: 122.37 ± 0.03°
• γ: 90°
• Cell volume: 1987.4 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9886
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No