Information card for entry 7127017

Structure parameters

• Formula: C33 H28 Cl N3 O5
• Calculated formula: C32 H28 Cl N3 O6
• SMILES: Clc1cc2[C@]3([C@@]4(N(=O)=O)[C@H](N(C(=O)c5ccc(C(C)(C)C)cc5)c5c4cccc5)C=C3C(=O)OC)C(=O)N(c2cc1)C
• Title of publication: Enantioselective [3+2] annulation of isatin-derived MBH-carbonates and 3-nitroindoles enabled by a bifunctional DMAP-thiourea.
• Authors of publication: Mei, Ming-Shun; Wang, Yu-Hui; Hu, Qing; Li, Qing-Hua; Shi, Da-Yu; Gao, Dingding; Ge, Guangbo; Lin, Guo-Qiang; Tian, Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 73
• Pages of publication: 10718 - 10721
• a: 10.4684 ± 0.0019 Å
• b: 12.28 ± 0.002 Å
• c: 45.879 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5897.8 ± 1.8 ų
• Cell temperature: 262 ± 2 K
• Ambient diffraction temperature: 262 ± 2 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: 0.0459
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No