Information card for entry 1556634

Structure parameters

• Formula: C31 H31 Br N2 O
• Calculated formula: C31 H31 Br N2 O
• SMILES: Br[C@@H]1c2ccccc2[C@H]2C3=C(CC(CC3=O)(C)C)N([C@@H]1N2Cc1ccccc1)c1ccc(cc1)C.Br[C@H]1c2ccccc2[C@@H]2C3=C(CC(CC3=O)(C)C)N([C@H]1N2Cc1ccccc1)c1ccc(cc1)C
• 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: 14.485 ± 0.0005 Å
• b: 10.8239 ± 0.0005 Å
• c: 16.4134 ± 0.0007 Å
• α: 90°
• β: 90.869 ± 0.003°
• γ: 90°
• Cell volume: 2573.07 ± 0.18 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: 0.0603
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No