Information card for entry 4509860

Structure parameters

• Common name: furosemide 1,4-dioxane solvate
• Formula: C16 H19 Cl N2 O7 S
• Calculated formula: C16 H19 Cl N2 O7 S
• SMILES: Clc1c(S(=O)(=O)N)cc(C(=O)O)c(NCc2occc2)c1.O1CCOCC1
• Title of publication: Furosemide Solvates: Can They Serve As Precursors to Different Polymorphs of Furosemide?
• Authors of publication: Minkov, Vasily S.; Beloborodova, Alina A.; Drebushchak, Valeri A.; Boldyreva, Elena V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 513
• a: 7.9759 ± 0.0005 Å
• b: 10.6923 ± 0.0007 Å
• c: 10.9369 ± 0.0007 Å
• α: 86.247 ± 0.005°
• β: 79.053 ± 0.005°
• γ: 80.548 ± 0.005°
• Cell volume: 902.74 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No