Information card for entry 7119123

Structure parameters

• Common name: Furosemide
• Formula: C12 H11 Cl N2 O5 S
• Calculated formula: C12 H11 Cl N2 O5 S
• SMILES: Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O
• Title of publication: Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics
• Authors of publication: Cory M. Widdifield; Harry Robson; Paul Hodgkinson
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6685
• a: 9.5347 ± 0.0005 Å
• b: 10.4694 ± 0.0006 Å
• c: 15.6057 ± 0.0009 Å
• α: 92.938 ± 0.005°
• β: 107.085 ± 0.005°
• γ: 116.622 ± 0.006°
• Cell volume: 1300.34 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1193
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No