Information card for entry 1555011

Structure parameters

• Common name: arai20150110
• Formula: C23 H27 Br N2 O5
• Calculated formula: C23 H27 Br N2 O5
• SMILES: Brc1cc2C(C(=O)N(c2cc1)C)(NC(=O)OC(C)(C)C)OOC(c1ccccc1)(C)C
• Title of publication: PyBidine-NiCl2-Catalyzed Asymmetric Addition of Alcohols and Peroxides to Isatin-Derived Ketimines.
• Authors of publication: Arai, Takayoshi; Tsuchiya, Kento; Matsumura, Eri
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2416 - 2419
• a: 8.3956 ± 0.0008 Å
• b: 11.6027 ± 0.0011 Å
• c: 23.715 ± 0.002 Å
• α: 90°
• β: 91.1454 ± 0.0011°
• γ: 90°
• Cell volume: 2309.7 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.062
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No