Information card for entry 2232252

Structure parameters

• Chemical name: Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-1,2,3,4- tetrahydropyrimidine-5-carboxylate
• Formula: C15 H16 N2 O4 S
• Calculated formula: C15 H16 N2 O4 S
• SMILES: S=C1NC(=C(C(c2cc3c(OCO3)cc2)N1)C(=O)OCC)C
• Title of publication: Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-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, Tayur N. Guru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3069 - o3070
• a: 12.5102 ± 0.0009 Å
• b: 7.2054 ± 0.0004 Å
• c: 17.0881 ± 0.0012 Å
• α: 90°
• β: 107.178 ± 0.008°
• γ: 90°
• Cell volume: 1471.63 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes