Information card for entry 4035927

Structure parameters

• Formula: C25 H20 F3 N3 O5 S
• Calculated formula: C25 H20 F3 N3 O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)n1c2ccccc2c(c1)[C@](C(F)(F)F)(CN(=O)=O)CC(=O)c1ccccn1
• Title of publication: Asymmetric Michael Addition of 2-Acetyl Azaarenes to β-CF₃-β-(3-indolyl)nitroalkenes Catalyzed by a Cobalt(II)/(imidazoline-oxazoline) Complex.
• Authors of publication: Wang, Cong; Li, Nan; Zhu, Wen-Jing; Gong, Jun-Fang; Song, Mao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 191 - 203
• a: 10.21201 ± 0.00018 Å
• b: 8.56525 ± 0.00017 Å
• c: 13.5471 ± 0.0003 Å
• α: 90°
• β: 93.5862 ± 0.0017°
• γ: 90°
• Cell volume: 1182.62 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No