Information card for entry 4037455

Structure parameters

• Formula: C20 H16 N2 O3 S
• Calculated formula: C20 H16 N2 O3 S
• SMILES: S1[C@@]([C@H]2C(=O)N(c3ccccc3)C(=O)C2)(C(=O)N=C1c1ccccc1)C
• Title of publication: Dipeptide-Based Chiral Tertiary Amine-Catalyzed Asymmetric Conjugate Addition Reactions of 5H-Thiazol/Oxazol-4-Ones.
• Authors of publication: Li, Jiangtao; Qiu, Shuai; Ye, Xinyi; Zhu, Bo; Liu, Hongjun; Jiang, Zhiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11916 - 11923
• a: 6.41183 ± 0.00015 Å
• b: 10.9322 ± 0.0002 Å
• c: 25.7034 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1801.69 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0472
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No