Information card for entry 2230858

Structure parameters

• Common name: DHMPS
• Chemical name: Ethyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,2,3,4- tetrahydropyrimidine-5-carboxylate
• Formula: C15 H15 F3 N2 O2 S
• Calculated formula: C15 H15 F3 N2 O2 S
• SMILES: S=C1NC(C(=C(N1)C)C(=O)OCC)c1ccc(cc1)C(F)(F)F
• Title of publication: Ethyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Row, T. N. Guru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1559 - o1560
• a: 7.2682 ± 0.0003 Å
• b: 9.3205 ± 0.0002 Å
• c: 12.4779 ± 0.0003 Å
• α: 74.199 ± 0.002°
• β: 88.092 ± 0.003°
• γ: 69.377 ± 0.003°
• Cell volume: 759.39 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes