Information card for entry 2229778

Structure parameters

• Chemical name: 4-(3-Fluorophenyl)-6-hydroxy-5-(thiophen-2-ylcarbonyl)-6-trifluoromethyl- 1,3-diazinan-2-one
• Formula: C16 H12 F4 N2 O3 S
• Calculated formula: C16 H12 F4 N2 O3 S
• SMILES: s1cccc1C(=O)[C@@H]1[C@](O)(NC(=O)N[C@H]1c1cc(F)ccc1)C(F)(F)F.s1cccc1C(=O)[C@H]1[C@@](O)(NC(=O)N[C@@H]1c1cc(F)ccc1)C(F)(F)F
• Title of publication: 4-(3-Fluorophenyl)-6-hydroxy-5-(thiophen-2-ylcarbonyl)-6-trifluoromethyl-1,3-diazinan-2-one
• Authors of publication: He, Qin; Li, Jing; Huang, Bao-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o759
• a: 6.6032 ± 0.001 Å
• b: 10.4541 ± 0.0016 Å
• c: 12.4906 ± 0.0018 Å
• α: 77.136 ± 0.012°
• β: 78.94 ± 0.013°
• γ: 72.839 ± 0.011°
• Cell volume: 795.8 ± 0.2 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: 0.0631
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes