Information card for entry 4132278

Structure parameters

• Formula: C33 H35 Br2 N O5
• Calculated formula: C33 H35 Br2 N O5
• SMILES: Brc1ccc([C@H]2N([C@H]3[C@H](CC2(C(=O)OC)C(=O)OC)Cc2c(C3(C)C)ccc(OC)c2)Cc2ccc(Br)cc2)cc1
• Title of publication: Chiral Magnesium Bisphosphate-Catalyzed Asymmetric Double C(sp³)-H Bond Functionalization Based on Sequential Hydride Shift/Cyclization Process.
• Authors of publication: Mori, Keiji; Isogai, Ryo; Kamei, Yuto; Yamanaka, Masahiro; Akiyama, Takahiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6203 - 6207
• a: 9.3385 ± 0.0015 Å
• b: 9.8454 ± 0.0016 Å
• c: 17.075 ± 0.003 Å
• α: 90°
• β: 98.278 ± 0.003°
• γ: 90°
• Cell volume: 1553.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No