Information card for entry 7120451

Structure parameters

• Formula: C23 H25 N O5
• Calculated formula: C23 H25 N O5
• SMILES: O1N2c3ccccc3[C@H]1[C@](C[C@H]2c1ccccc1)(C(=O)OC)C(=O)OC(C)(C)C.O1N2c3ccccc3[C@@H]1[C@@](C[C@@H]2c1ccccc1)(C(=O)OC)C(=O)OC(C)(C)C
• Title of publication: Lewis acid catalyzed diastereoselective [3+4]-annulation of donor–acceptor cyclopropanes with anthranils: synthesis of tetrahydro-1-benzazepine derivatives
• Authors of publication: Wang, Zhe-Hao; Zhang, Huan-Huan; Wang, Dao-Ming; Xu, Peng-Fei; Luo, Yong-Chun
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.8383 ± 0.0009 Å
• b: 13.1551 ± 0.001 Å
• c: 13.6364 ± 0.001 Å
• α: 78.762 ± 0.007°
• β: 85.45 ± 0.006°
• γ: 89.969 ± 0.006°
• Cell volume: 2076.1 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No