Information card for entry 1557341

Structure parameters

• Formula: C15 H21 Cl0 N O2
• Calculated formula: C15 H21 N O2
• SMILES: O=C(OC)[C@H](N(C)C)[C@H](c1ccccc1)C(=C)C
• Title of publication: Chiral N,N′-dioxide/Mg(OTf)2 complex-catalyzed asymmetric [2,3]-rearrangement of in situ generated ammonium salts
• Authors of publication: Lin, Qianchi; Hu, Bowen; Xu, Xi; Dong, Shunxi; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 3068 - 3073
• a: 8.5161 ± 0.0005 Å
• b: 10.575 ± 0.0006 Å
• c: 15.9557 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.93 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No