Information card for entry 4037870

Structure parameters

• Formula: C25 H17 Br F3 N O3
• Calculated formula: C25 H17 Br F3 N O3
• SMILES: Brc1ccc(cc1)C1=C(NC(=O)c2ccccc2)C(=O)O[C@@](C1)(C(F)(F)F)c1ccccc1
• Title of publication: Organocatalytic Asymmetric Hetero-Diels-Alder Reaction of in-situ Generated Dienes: Access to α,β-Unsaturated δ-Lactones Featuring CF3-Substituted Quaternary Stereocenter.
• Authors of publication: Joshi, Harshit; Yadav, Ankit; Das, Arko; Singh, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.8347 ± 0.0005 Å
• b: 22.0058 ± 0.0012 Å
• c: 10.1652 ± 0.0006 Å
• α: 90°
• β: 94.998 ± 0.002°
• γ: 90°
• Cell volume: 2191.6 ± 0.2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0329
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No