Information card for entry 2210632

Structure parameters

• Common name: (4-Tert-butyl-2,6-dimethyl-3,5-dinitro)-Benzoyl Ketene Dimethylmercaptal
• Chemical name: 3-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrobenzoyl)- 1,1-bis(methylsulfanyl)prop-2-en-1-one
• Formula: C17 H22 N2 O5 S2
• Calculated formula: C17 H22 N2 O5 S2
• SMILES: S(C(=CC(=O)c1c(C)c(N(=O)=O)c(C(C)(C)C)c(N(=O)=O)c1C)SC)C
• Title of publication: 3-(4-<i>tert</i>-Butyl-2,6-dimethyl-3,5-dinitrobenzoyl)-1,1-bis(methylsulfanyl)prop-2-en-1-one
• Authors of publication: Liao, Jiang-Peng; Zhang, Ti; Yu, Chu-Yi; Huang, Zhi-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4537 - o4538
• a: 8.657 ± 0.002 Å
• b: 10.193 ± 0.003 Å
• c: 12.561 ± 0.003 Å
• α: 67.272 ± 0.004°
• β: 71.84 ± 0.004°
• γ: 82.758 ± 0.004°
• Cell volume: 971.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes