Information card for entry 7120718

Structure parameters

• Formula: C28 H22 Cl F3 N2 O4
• Calculated formula: C28 H22 Cl F3 N2 O4
• SMILES: Clc1cc2c(N(Cc3ccc(cc3)OC)C(=O)N3C(=O)C=C(C[C@]23C(F)(F)F)c2cc(ccc2)OC)cc1
• Title of publication: N-Heterocyclic carbene-catalyzed [4+2] annulation of β-methyl enals and cyclic trifluoromethyl ketimines for the asymmetric synthesis of dihydroquinazolinone derivatives
• Authors of publication: Enders, Dieter; Liu, Qiang; Chen, Xiang-Yu; Li, Sun; Jafari, Ehsan; Raabe, Gerhard
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.1393 ± 0.0003 Å
• b: 11.0094 ± 0.0003 Å
• c: 24.6538 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.62 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No