Information card for entry 1556631

Structure parameters

• Formula: C29 H27 Cl N2 O
• Calculated formula: C29 H27 Cl N2 O
• SMILES: C1(=O)CCCC2=C1[C@@H]1c3cc(ccc3N([C@@H](C1)N2c1ccc(cc1)C)Cc1ccccc1)Cl.C1(=O)CCCC2=C1[C@H]1c3cc(ccc3N([C@H](C1)N2c1ccc(cc1)C)Cc1ccccc1)Cl
• 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: 10.8554 ± 0.0002 Å
• b: 18.2505 ± 0.0002 Å
• c: 12.2873 ± 0.0002 Å
• α: 90°
• β: 105.01 ± 0.001°
• γ: 90°
• Cell volume: 2351.26 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1396
• 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: No
• Has Fobs: No