Information card for entry 1543432

Structure parameters

• Formula: C21 H17 N3 O3 S
• Calculated formula: C21 H17 N3 O3 S
• SMILES: S1[C@]2(NC(=O)[C@@]1([C@H]([C@@H]2N(=O)=O)c1ccccc1)C)c1nc2ccccc2cc1
• Title of publication: Asymmetric [4 + 2] annulation of 5H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst
• Authors of publication: Zhu, Bo; Qiu, Shuai; Li, Jiangtao; Coote, Michelle L.; Lee, Richmond; Jiang, Zhiyong
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6060
• a: 18.9522 ± 0.0004 Å
• b: 12.8653 ± 0.0002 Å
• c: 33.3636 ± 0.001 Å
• α: 90°
• β: 96.738 ± 0.002°
• γ: 90°
• Cell volume: 8078.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No