Information card for entry 2234314

Structure parameters

• Chemical name: Methyl 2,2-dimethoxy-5,5-bis(methylsulfanyl)-3-oxopent-4-enedithioate
• Formula: C10 H16 O3 S4
• Calculated formula: C10 H16 O3 S4
• SMILES: S=C(SC)C(OC)(OC)C(=O)C=C(SC)SC
• Title of publication: Methyl 2,2-dimethoxy-5,5-bis(methylsulfanyl)-3-oxopent-4-enedithioate
• Authors of publication: Ghorbani, Mohammad Hassan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1133
• a: 7.114 ± 0.005 Å
• b: 10.404 ± 0.005 Å
• c: 11.151 ± 0.005 Å
• α: 70.426 ± 0.005°
• β: 88.549 ± 0.005°
• γ: 76.081 ± 0.005°
• Cell volume: 753.4 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes