Information card for entry 7218157

Structure parameters

• Formula: C24 H25 Cl N4 O6 S2
• Calculated formula: C24 H25 Cl N4 O6 S2
• SMILES: S(=O)(=O)(N)c1c(cc(NCc2occc2)c(c1)C(=O)O)Cl.S(=O)(C)C.n1ccc(cc1)c1ccncc1
• Title of publication: A robust two-dimensional hydrogen-bonded network for the predictable assembly of ternary co-crystals of furosemide
• Authors of publication: Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 9979
• a: 9.7483 ± 0.0004 Å
• b: 10.4805 ± 0.0004 Å
• c: 14.1432 ± 0.0005 Å
• α: 96.253 ± 0.002°
• β: 93.883 ± 0.002°
• γ: 114.448 ± 0.002°
• Cell volume: 1297.39 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0651
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No