Information card for entry 4514886

Structure parameters

• Formula: C27 H26 Cl N O7
• Calculated formula: C27 H26 Cl N O7
• SMILES: Clc1ccc(cc1)C1=CC[C@@H]2C(=O)O[C@H](OC1)[C@@]1([C@H]2[C@H](N[C@H]1c1ccccc1)C(=O)OC)C(=O)OC.Clc1ccc(cc1)C1=CC[C@H]2C(=O)O[C@@H](OC1)[C@]1([C@@H]2[C@@H](N[C@@H]1c1ccccc1)C(=O)OC)C(=O)OC
• Title of publication: Enantioselective Synthesis of Chiral Medium-Sized Cyclic Compounds via Tandem Cycloaddition/Cope Rearrangement Strategy
• Authors of publication: Gao, Xing; Xia, Miaoren; Yuan, Chunhao; Zhou, Leijie; Sun, Wei; Li, Cheng; Wu, Bo; Zhu, Dongyu; Zhang, Cheng; Zheng, Bing; Wang, Dongqi; Guo, Hongchao
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1645
• a: 6.2963 ± 0.0018 Å
• b: 32.789 ± 0.009 Å
• c: 11.523 ± 0.003 Å
• α: 90°
• β: 100.644 ± 0.003°
• γ: 90°
• Cell volume: 2338 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No