Information card for entry 8106215

Structure parameters

• Formula: C19 H29 N5 O3 S2
• Calculated formula: C19 H29 N5 O3 S2
• SMILES: S(=O)(Nc1nc(nc(n1)NS(=O)C(C)(C)C)c1ccccc1)C(C)(C)C.O(CC)C(=O)C
• Title of publication: The crystal structure of 2-phenyl-4,6-bis(R-tert-butylsulfonamido)-1,3,5-triazine – ethyl acetate (2/1), C38H58N10O6S4
• Authors of publication: Zuo, Zhenyu; Lei, Fuhou; Dai, Yang; Wang, Lu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 555 - 557
• a: 11.9542 ± 0.0005 Å
• b: 11.4057 ± 0.0005 Å
• c: 17.2763 ± 0.0008 Å
• α: 90°
• β: 96.38 ± 0.001°
• γ: 90°
• Cell volume: 2340.97 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No