Information card for entry 2236799

Structure parameters

• Chemical name: <i>rac</i>-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)- 2-thio-1,3-diazinane-5-carboxylate
• Formula: C17 H21 F3 N2 O6 S
• Calculated formula: C17 H21 F3 N2 O6 S
• SMILES: S=C1N[C@@](O)([C@H]([C@@H](N1)c1c(OC)cc(OC)c(OC)c1)C(=O)OCC)C(F)(F)F.S=C1N[C@](O)([C@@H]([C@H](N1)c1c(OC)cc(OC)c(OC)c1)C(=O)OCC)C(F)(F)F
• Title of publication: <i>rac</i>-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate
• Authors of publication: Li, Yong-Qiang; Ju, Zhi-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3092 - o3093
• a: 9.507 ± 0.0008 Å
• b: 9.904 ± 0.0008 Å
• c: 11.471 ± 0.0013 Å
• α: 71.582 ± 0.013°
• β: 76.74 ± 0.016°
• γ: 79.743 ± 0.015°
• Cell volume: 990.89 ± 0.19 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0495
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes