Information card for entry 2240713

Structure parameters

• Chemical name: Ethyl 6-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl- 1,3-diazinane-5-carboxylate
• Formula: C14 H14 F4 N2 O3 S
• Calculated formula: C14 H14 F4 N2 O3 S
• SMILES: S=C1N[C@@](O)(C(F)(F)F)[C@H](C(=O)OCC)[C@H](N1)c1ccccc1F.S=C1N[C@](O)(C(F)(F)F)[C@@H](C(=O)OCC)[C@@H](N1)c1ccccc1F
• Title of publication: Crystal structure of ethyl 6-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate
• Authors of publication: Krishnamurthy, M. S.; Begum, Noor Shahina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o268 - o269
• a: 10.937 ± 0.003 Å
• b: 9.934 ± 0.003 Å
• c: 14.629 ± 0.004 Å
• α: 90°
• β: 108.239 ± 0.005°
• γ: 90°
• Cell volume: 1509.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes