Information card for entry 1543598

Structure parameters

• Formula: C13 H11 F3 O S
• Calculated formula: C13 H11 F3 O S
• SMILES: C1(CC(=C(C1=O)c1ccc(cc1)F)SCC)(F)F
• Title of publication: Controlled Ring-Opening of Siloxydifluorocyclopropanes for Carbocyclization: Synthesis of Difluorocyclopentenones.
• Authors of publication: Song, Xiaoning; Tian, Shuangquan; Zhao, Ziming; Zhu, Dongsheng; Wang, Mang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3414 - 3417
• a: 12.939 ± 0.001 Å
• b: 8.252 ± 0.0008 Å
• c: 11.878 ± 0.0008 Å
• α: 90°
• β: 102.167 ± 0.007°
• γ: 90°
• Cell volume: 1239.76 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No