Information card for entry 1543434

Structure parameters

• Formula: C32 H26 Br N3 O4 S
• Calculated formula: C32 H26 Br N3 O4 S
• SMILES: Brc1cc2[C@]3([C@]4(S[C@](C(=O)N4)([C@H]3C(=O)OCC)C)c3nc4ccccc4cc3)C(=O)N(c2cc1)Cc1ccccc1
• 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: 9.6612 ± 0.0002 Å
• b: 14.6195 ± 0.0003 Å
• c: 20.0326 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2829.44 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No