Information card for entry 1543433

Structure parameters

• Formula: C25 H19 F3 N2 O3 S
• Calculated formula: C25 H19 F3 N2 O3 S
• SMILES: c1cccc2c1ccc([C@@]13[C@H]([C@@H]([C@](C(=O)N1)(C)S3)C(C)=O)C(=O)c1ccc(cc1)C(F)(F)F)n2
• 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: 11.2983 ± 0.0004 Å
• b: 40.617 ± 0.002 Å
• c: 11.3731 ± 0.0004 Å
• α: 90°
• β: 112.949 ± 0.004°
• γ: 90°
• Cell volume: 4806.1 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No