Information card for entry 1512322

Structure parameters

• Formula: C27 H21 Cl F3 N O4 S
• Calculated formula: C27 H21 Cl F3 N O4 S
• SMILES: Clc1ccc(C2=C(C(NS(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)/C2=C/c2ccccc2)C(=O)OC)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: 8.6762 ± 0.0019 Å
• b: 14.417 ± 0.003 Å
• c: 21.577 ± 0.006 Å
• α: 77.868 ± 0.015°
• β: 82.34 ± 0.018°
• γ: 88.336 ± 0.016°
• Cell volume: 2615.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1387
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No