Information card for entry 2218116

Structure parameters

• Chemical name: Ethyl 6-methyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]- 2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C18 H25 B N2 O4 S2
• Calculated formula: C18 H25 B N2 O4 S2
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(ccs1)C1NC(=S)NC(=C1C(=O)OCC)C
• Title of publication: Ethyl 6-methyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Decken, Andreas; Zamora, Matthew T.; Duguay, Dominique R.; Vogels, Christopher M.; Westcott, Stephen A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o929
• a: 11.9274 ± 0.0017 Å
• b: 13.5021 ± 0.0019 Å
• c: 15.225 ± 0.002 Å
• α: 112.172 ± 0.002°
• β: 93.531 ± 0.002°
• γ: 109.706 ± 0.002°
• Cell volume: 2086.9 ± 0.5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0465
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes