Information card for entry 1503423

Structure parameters

• Formula: C19 H18 F3 N O2 S
• Calculated formula: C19 H18 F3 N O2 S
• SMILES: S(=O)(=O)(NC1CC/C1=C\c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1
• Title of publication: Gold(I)-catalyzed ring expansions of unactivated alkynylcyclopropanes to (e)-2-alkylidenecyclobutanamines in the presence of sulfonamides.
• Authors of publication: Ye, Siyu; Yu, Zhi-Xiang
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 804 - 807
• a: 16.221 ± 0.003 Å
• b: 6.3082 ± 0.0013 Å
• c: 18.484 ± 0.004 Å
• α: 90°
• β: 106.31 ± 0.03°
• γ: 90°
• Cell volume: 1815.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No