Information card for entry 1555593

Structure parameters

• Common name: sy5
• Formula: C27 H36 F3 N O3 S2 Si
• Calculated formula: C27 H36 F3 N O3 S2 Si
• SMILES: S(C(C)C)(/C=C/1C=C2CN([Si](O)(O)c3ccc(C)cc3)C(=O)C2=C(SC(F)(F)F)C1C)(C(C)C)C(C)C
• Title of publication: Benzannulation of Triynes Initiated by an Alder-Ene Reaction and Subsequent Trifluoromethylthiolate Addition.
• Authors of publication: Karmakar, Rajdip; Mamidipalli, Phani; Salzman, Ryan M.; Hong, Seongwon; Yun, Sang Young; Guo, Wei; Xia, Yuanzhi; Lee, Daesung
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3530 - 3533
• a: 7.1867 ± 0.0018 Å
• b: 11.58 ± 0.003 Å
• c: 17.91 ± 0.005 Å
• α: 87.008 ± 0.008°
• β: 85.211 ± 0.008°
• γ: 87.346 ± 0.009°
• Cell volume: 1482 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No