Information card for entry 7120463

Structure parameters

• Formula: C26 H24 Cl F3 N2 O3 S
• Calculated formula: C26 H24 Cl F3 N2 O3 S
• SMILES: Clc1ccc2N(S(=O)(=O)c3ccc(cc3)C)[C@@]3(OC[C@@]([C@]3(N)c2c1)(C)CC(F)(F)F)c1ccccc1.Clc1ccc2N(S(=O)(=O)c3ccc(cc3)C)[C@]3(OC[C@]([C@@]3(N)c2c1)(C)CC(F)(F)F)c1ccccc1
• Title of publication: Copper-catalyzed trifluoromethylazidation and rearrangement of aniline-linked 1,7-enynes: access to CF3-substituted azaspirocyclic dihydroquinolin-2-ones and furoindolines
• Authors of publication: Shi, Min; Wei, Yin; Yu, Liu-Zhu
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.4716 ± 0.0015 Å
• b: 10.9609 ± 0.0017 Å
• c: 11.0858 ± 0.0017 Å
• α: 80.892 ± 0.003°
• β: 71.645 ± 0.003°
• γ: 82.468 ± 0.003°
• Cell volume: 1188 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No