Information card for entry 4513751

Structure parameters

• Common name: ken4-153-9
• Chemical name: toste82
• Formula: C22 H19 F N2 O
• Calculated formula: C22 H19 F N2 O
• SMILES: [C@H]1([C@@](C)(c2ccccc2)F)NC(=O)c2ccccc2N1c1ccccc1.[C@@H]1([C@](C)(c2ccccc2)F)NC(=O)c2ccccc2N1c1ccccc1
• Title of publication: Enantioselective Synthesis of Fluoro-Dihydroquinazolones and -Benzooxazinones by Fluorination-Initiated Asymmetric Cyclization Reactions.
• Authors of publication: Hiramatsu, Kenichi; Honjo, Takashi; Rauniyar, Vivek; Toste, F. Dean
• Journal of publication: ACS catalysis
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 151 - 154
• a: 13.5231 ± 0.0009 Å
• b: 13.1489 ± 0.0009 Å
• c: 19.3467 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3440.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No