Information card for entry 1557586

Structure parameters

• Formula: C22 H18 Br Cl0 N O2
• Calculated formula: C22 H18 Br N O2
• SMILES: Brc1ccc(N2[C@H]3[C@H](c4ccccc4)C(=O)[C@@H]4[C@H]3[C@@]3(O[C@H]4C=C3)C2)cc1
• Title of publication: A chiral cobalt(ii) complex catalyzed enantioselective aza-Piancatelli rearrangement/Diels‒Alder cascade reaction
• Authors of publication: Shen, Bin; He, Qianwen; Dong, Shunxi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3862 - 3867
• a: 5.8675 ± 0.0003 Å
• b: 12.4208 ± 0.0007 Å
• c: 24.4967 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785.3 ± 0.17 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No