Information card for entry 4509913

Structure parameters

• Formula: C18 H17 Cl N4 O6 S
• Calculated formula: C18 H17 Cl N4 O6 S
• SMILES: Clc1c(S(=O)(=O)N)cc(C(=O)O)c(c1)NCc1occc1.O=C(N)c1ccncc1
• 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: 12.8613 ± 0.0015 Å
• b: 5.3305 ± 0.0006 Å
• c: 29.105 ± 0.003 Å
• α: 90°
• β: 100.016 ± 0.002°
• γ: 90°
• Cell volume: 1964.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0553
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No