Information card for entry 1551859

Structure parameters

• Common name: FUROSCPR
• Formula: C18 H22 Cl N3 O6 S
• Calculated formula: C18 H22 Cl N3 O6 S
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(NCc2occc2)cc1Cl)N.O=C1NCCCCC1
• Title of publication: Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides
• Authors of publication: Bolla, Geetha; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• a: 8.5442 ± 0.0006 Å
• b: 11.3615 ± 0.0008 Å
• c: 12.1409 ± 0.0008 Å
• α: 63.447 ± 0.001°
• β: 88.724 ± 0.001°
• γ: 75.712 ± 0.001°
• Cell volume: 1016.37 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0601
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No