Information card for entry 1556633

Structure parameters

• Formula: C28 H29 N3 O
• Calculated formula: C28 H29 N3 O
• SMILES: C1(=O)C2=C(CC(C1)(C)C)N(c1ccc(cc1)C)[C@H]1C(=CC[C@@H]2N1Cc1ccccc1)C#N.C1(=O)C2=C(CC(C1)(C)C)N(c1ccc(cc1)C)[C@@H]1C(=CC[C@H]2N1Cc1ccccc1)C#N
• 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: 9.0448 ± 0.0004 Å
• b: 14.0503 ± 0.0006 Å
• c: 18.8685 ± 0.0006 Å
• α: 90°
• β: 102.053 ± 0.004°
• γ: 90°
• Cell volume: 2344.99 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No