Information card for entry 1556632

Structure parameters

• Formula: C46 H42 Br N3 O
• Calculated formula: C46 H42 Br N3 O
• SMILES: c1cc(ccc1N1C2=C(C(=O)CC(C2)(C)C)[C@@H]2N(Cc3ccccc3)[C@H]1[C@@H]([C@@H]1c3ccccc3C=CN1Cc1ccccc1)c1ccccc21)Br.c1cc(ccc1N1C2=C(C(=O)CC(C2)(C)C)[C@H]2N(Cc3ccccc3)[C@@H]1[C@H]([C@H]1c3ccccc3C=CN1Cc1ccccc1)c1ccccc21)Br
• 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: 10.2078 ± 0.0003 Å
• b: 19.152 ± 0.0005 Å
• c: 18.9514 ± 0.0004 Å
• α: 90°
• β: 94.804 ± 0.002°
• γ: 90°
• Cell volume: 3691.98 ± 0.17 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: 0.087
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No