Information card for entry 1556636

Structure parameters

• Formula: C45 H39 Cl2 N3 O
• Calculated formula: C45 H39 Cl2 N3 O
• Title of publication: Regio- and diastereoselective dearomatizations of N-alkyl activated azaarenes: the maximization of the reactive sites
• Authors of publication: Miao, Hong-Jie; Wang, Le-Le; Han, Hua-Bin; Zhao, Yong-De; Wang, Qi-Lin; Bu, Zhan-Wei
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1418 - 1424
• a: 13.58053 ± 0.00011 Å
• b: 20.7753 ± 0.0002 Å
• c: 29.2921 ± 0.0003 Å
• α: 90°
• β: 102.897 ± 0.0009°
• γ: 90°
• Cell volume: 8055.96 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.3481
• Weighted residual factors for all reflections included in the refinement: 0.378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.431
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No