Information card for entry 2230107

Structure parameters

• Chemical name: Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene- 1,3-diazinane-5-carboxylate ethanol monosolvate
• Formula: C16 H21 F3 N2 O5 S
• Calculated formula: C16 H21 F3 N2 O5 S
• SMILES: CCOC(=O)[C@H]1[C@@H](NC(=S)N[C@]1(O)C(F)(F)F)c1ccc(cc1)O.CCO.CCOC(=O)[C@@H]1[C@H](NC(=S)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)O.CCO
• Title of publication: Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate ethanol monosolvate
• Authors of publication: Yang, Feng-Ling; Fa, Wen-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1280 - o1281
• a: 14.7204 ± 0.0014 Å
• b: 9.9772 ± 0.0012 Å
• c: 14.7357 ± 0.0015 Å
• α: 90°
• β: 119.716 ± 0.011°
• γ: 90°
• Cell volume: 1879.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes