Information card for entry 4514883

Structure parameters

• Formula: C30 H25 Br N2 O5
• Calculated formula: C30 H25 Br N2 O5
• SMILES: Brc1cc(ccc1)C1=CC[C@@H]2C(=O)O[C@H](OC1)[C@]1(N(N=C([C@@H]21)c1ccccc1)c1ccccc1)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: 11.584 ± 0.0004 Å
• b: 7.7058 ± 0.0002 Å
• c: 15.1367 ± 0.0005 Å
• α: 90°
• β: 109.376 ± 0.004°
• γ: 90°
• Cell volume: 1274.63 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No