Information card for entry 1551857

Structure parameters

• Common name: CELOMeHP
• Formula: C23 H21 F3 N4 O4 S
• Calculated formula: C23 H21 F3 N4 O4 S
• SMILES: O=c1[nH]cccc1OC.S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N
• 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: 7.6112 ± 0.0009 Å
• b: 11.3462 ± 0.0014 Å
• c: 15.1063 ± 0.0018 Å
• α: 105.897 ± 0.002°
• β: 102.702 ± 0.002°
• γ: 101.93 ± 0.002°
• Cell volume: 1173.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0694
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No