Information card for entry 8104794

Structure parameters

• Formula: C14 H18 N4 O4 S
• Calculated formula: C14 H18 N4 O4 S
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1.O1CCOCC1
• Title of publication: Crystal structure of 4-amino-N-(2-pyrimidinyl)benzenesulfonamide–1,4-dioxane (1/1), C14H18N4O4S
• Authors of publication: Wang, Ruonan; Heng, Tianyu; Yang, Dezhi; Zhang, Li; Lu, Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 659 - 661
• a: 9.0271 ± 0.0006 Å
• b: 10.6578 ± 0.0008 Å
• c: 16.3584 ± 0.0011 Å
• α: 90.083 ± 0.006°
• β: 92.278 ± 0.006°
• γ: 103.085 ± 0.006°
• Cell volume: 1531.66 ± 0.19 ų
• Cell temperature: 110.9 ± 0.3 K
• Ambient diffraction temperature: 110.9 ± 0.3 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: 0.0479
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No