Information card for entry 1556630

Structure parameters

• Formula: C40 H50 Br N5 O5
• Calculated formula: C40 H50 Br N5 O5
• SMILES: Brc1ccc(N2[C@H]3N(C[C@@H]4[C@H]5N(Cc6ccccc6)CC[C@@H]([C@@]3(NO)[C@@H]4C3=C2CC(CC3=O)(C)C)/C5=N\O)Cc2ccccc2)cc1.OC.OC.Brc1ccc(N2[C@@H]3N(C[C@H]4[C@@H]5N(Cc6ccccc6)CC[C@H]([C@]3(NO)[C@H]4C3=C2CC(CC3=O)(C)C)/C5=N\O)Cc2ccccc2)cc1.OC.OC
• 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: 11.9227 ± 0.0003 Å
• b: 17.3502 ± 0.0004 Å
• c: 17.7857 ± 0.0004 Å
• α: 90°
• β: 90.611 ± 0.001°
• γ: 90°
• Cell volume: 3678.96 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2343
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No