Information card for entry 4513752

Structure parameters

• Common name: ken4-150-3
• Chemical name: toste80
• Formula: C12 H15 F N2 O
• Calculated formula: C12 H15 F N2 O
• SMILES: [C@@H]1(C(C)(C)F)NC(=O)c2ccccc2N1C
• 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: 7.6084 ± 0.0002 Å
• b: 6.4312 ± 0.0002 Å
• c: 11.7689 ± 0.0003 Å
• α: 90°
• β: 103.627 ± 0.001°
• γ: 90°
• Cell volume: 559.66 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No