Information card for entry 8106554

Structure parameters

• Formula: C23 H28 N4 O6 S
• Calculated formula: C23 H28 N4 O6 S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC=C2C(=O)CC(CC2=O)(C)C)cc1.O=C(O)C
• Title of publication: Crystal structure of the co-crystalline adduct 4-((4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide - acetic acid (1/1), C21H24N4O4S ⋅ C2H4O2
• Authors of publication: Ghorab, Mostafa M.; Alsaid, Mansour S.; Al-Dosari, Mohmmed S.; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 417 - 419
• a: 7.3612 ± 0.0003 Å
• b: 9.237 ± 0.0004 Å
• c: 19.294 ± 0.0008 Å
• α: 94.657 ± 0.002°
• β: 96.902 ± 0.002°
• γ: 113.01 ± 0.002°
• Cell volume: 1186.92 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No