Information card for entry 4514885

Structure parameters

• Formula: C33 H33 N3 O8 S
• Calculated formula: C33 H33 N3 O8 S
• SMILES: S(=O)(=O)(N1N2[C@@H]([C@]3([C@@H]1[C@H]1C(=O)O[C@@H]3OCC(=CC1)c1ccccc1)C(=O)OC)c1ccccc1N=C2)c1ccc(cc1)C.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: 8.7971 ± 0.0003 Å
• b: 17.2916 ± 0.0007 Å
• c: 20.3839 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3100.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0846
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No