Information card for entry 7110756

Structure parameters

• Formula: C27 H41 N3 O6 Si
• Calculated formula: C27 H41 N3 O6 Si
• SMILES: [Si](O[C@H](c1nc2c(c(=O)n1N(C(=O)C(C)C)C(=O)[C@@H](OC(=O)C)C)cccc2)C(C)C)(C)(C)C(C)(C)C
• Title of publication: Kinetic resolution of amines by acylation using 3-diacylaminoquinazolin-4(3H)-ones
• Authors of publication: Al-Sehemi, Abdullah G.; Atkinson, Robert S.; Fawcett, John; Russell, David R.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 1
• Pages of publication: 43
• a: 10.1464 ± 0.0012 Å
• b: 13.2964 ± 0.0018 Å
• c: 22.618 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3051.4 ± 0.7 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.1218
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No