Information card for entry 1514297

Structure parameters

• Formula: C25 H21 Br N2 O3
• Calculated formula: C25 H21 Br N2 O3
• SMILES: Brc1ccc(C(=O)NC[C@@](c2c[nH]c3ccccc23)(C(=O)OC)c2ccccc2)cc1
• Title of publication: Stereoselective construction of all-carbon quaternary center by means of chiral phosphoric acid: highly enantioselective Friedel‒Crafts reaction of indoles with β,β-disubstituted nitroalkenes
• Authors of publication: Mori, Keiji; Wakazawa, Manari; Akiyama, Takahiko
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1799
• a: 9.7989 ± 0.0016 Å
• b: 9.7523 ± 0.0016 Å
• c: 22.829 ± 0.004 Å
• α: 90°
• β: 90.326 ± 0.002°
• γ: 90°
• Cell volume: 2181.5 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0894
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No