Information card for entry 7204199

Structure parameters

• Formula: C31 H29 N3 O7
• Calculated formula: C31 H29 N3 O7
• SMILES: O=c1n(N(C(=O)[C@@H](OC(=O)C)C)C(=O)[C@@H](OC(=O)C)C)c(nc2c1cccc2)C(c1ccccc1)c1ccccc1
• Title of publication: Kinetic resolution of amines with enantiopure 3-N,N-diacylaminoquinazolin-4(3H)-ones
• Authors of publication: Abdullah G. Al-Sehemi; Robert S. Atkinson; John Fawcett
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 257 - 274
• a: 11.315 ± 0.003 Å
• b: 14.21 ± 0.002 Å
• c: 17.368 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2792.5 ± 1.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No