Information card for entry 7216872

Structure parameters

• Formula: C15 H12 F3 N3 O
• Calculated formula: C15 H12 F3 N3 O
• SMILES: FC(F)(F)c1nc2c(c(=O)n1N1[C@@H]3[C@H]1CCC=C3)cccc2.FC(F)(F)c1nc2c(c(=O)n1N1[C@H]3[C@@H]1CCC=C3)cccc2
• Title of publication: Aziridination of cyclic dienes with enantiopure 3-acetoxyaminoquinazolin-4(3H)-ones
• Authors of publication: Atkinson, Robert S.; Meades, Christopher K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1518
• a: 24.012 ± 0.003 Å
• b: 7.609 ± 0.001 Å
• c: 15.758 ± 0.002 Å
• α: 90°
• β: 105.89 ± 0.01°
• γ: 90°
• Cell volume: 2769.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections: 0.2323
• Weighted residual factors for significantly intense reflections: 0.2078
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No