Information card for entry 1512320

Structure parameters

• Formula: C27 H22 F3 N O4 S
• Calculated formula: C27 H22 F3 N O4 S
• SMILES: S(=O)(=O)(N(C(C#Cc1ccccc1)c1ccccc1)C(=C\C(=O)OC)\C(F)(F)F)c1ccc(C)cc1
• Title of publication: Synthesis of Polyfluoroalkyl Cyclobutenes from 3-Aza-1,5-enynes via an Aza-Claisen Rearrangement/Cyclization Cascade.
• Authors of publication: Xin, Xiaoyi; Wang, Dongping; Wu, Fan; Wang, Chunxiang; Wang, Haolong; Li, Xincheng; Wan, Boshun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4512 - 4515
• a: 10.3946 ± 0.0008 Å
• b: 19.3743 ± 0.0012 Å
• c: 12.6676 ± 0.0008 Å
• α: 90°
• β: 98.403 ± 0.004°
• γ: 90°
• Cell volume: 2523.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1092
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No