Information card for entry 7121258

Structure parameters

• Formula: C25 H24 F N3 O2 S
• Calculated formula: C25 H24 F N3 O2 S
• SMILES: S(=O)(=O)(NN1C(n2c3c(c(c2)C)ccc(F)c3)c2c(cccc2)CC1)c1ccc(cc1)C
• Title of publication: Highly diastereoselective oxa-[3+3] cyclization with C,N-cyclic azomethine imines via the copper-catalyzed aerobic oxygenated C[double bond, length as m-dash]C bond of indoles.
• Authors of publication: Yu, Lemao; Zhong, Yuan; Yu, Jicong; Gan, Lu; Cai, Zhengjun; Wang, Rui; Jiang, Xianxing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 2353 - 2356
• a: 8.9433 ± 0.0001 Å
• b: 19.2152 ± 0.0003 Å
• c: 13.0237 ± 0.0002 Å
• α: 90°
• β: 96.049 ± 0.001°
• γ: 90°
• Cell volume: 2225.63 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0378
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No