Information card for entry 7152062

Structure parameters

• Formula: C20 H23 N3 O3 S
• Calculated formula: C20 H23 N3 O3 S
• SMILES: [S@](=Nn1c(nc2c(c1=O)cccc2)[C@@H](O)C)(=O)(c1ccccc1)C(C)(C)C
• Title of publication: Synthesis of chiral sulfoximines derived from 3-aminoquinazolinones and their catalysis of enantioselective diethylzinc addition to aldehydes.
• Authors of publication: Karabuga, Semistan; Cakici, Murat; Kazaz, Cavit; Sahin, Ertan; Kilic, Hamdullah; Ulukanli, Sabri
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 7887 - 7896
• a: 10.3331 ± 0.0003 Å
• b: 10.8017 ± 0.0003 Å
• c: 18.4984 ± 0.0005 Å
• α: 90 ± 0°
• β: 102.951 ± 0.045°
• γ: 90 ± 0°
• Cell volume: 2012.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No