Information card for entry 1554753

Structure parameters

• Formula: C31 H26 Cl N O4
• Calculated formula: C31 H26 Cl N O4
• SMILES: c1(ccc(cc1)[C@@H]1[C@@H]2C[C@H]([C@H](C(=O)OC)N1C(=O)c1ccccc1)C(=CC=C2)C(=O)c1ccccc1)Cl
• Title of publication: Exoselective 1,3-dipolar [3 + 6] cycloaddition of azomethine ylides with 2-acylcycloheptatrienes: stereoselectivity and mechanistic insight.
• Authors of publication: He, Zhao-Lin; Sheong, Fu Kit; Li, Qing-Hua; Lin, Zhenyang; Wang, Chun-Jiang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1365 - 1368
• a: 7.9152 ± 0.0009 Å
• b: 11.4088 ± 0.0014 Å
• c: 28.388 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2563.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No