Information card for entry 4035852

Structure parameters

• Formula: C16 H12 Br N2 O3
• Calculated formula: C16 H12 Br N2 O3
• SMILES: Brc1ccc([C@H](CN(=O)=O)c2ccc3[nH]ccc3c2O)cc1
• Title of publication: Enantioselective Synthesis of 2-Amino-1,1-diarylalkanes Bearing a Carbocyclic Ring Substituted Indole through Asymmetric Catalytic Reaction of Hydroxyindoles with Nitroalkenes.
• Authors of publication: Vila, Carlos; Rostoll-Berenguer, Jaume; Sánchez-García, Rubén; Blay, Gonzalo; Fernández, Isabel; Muñoz, M Carmen; Pedro, José R
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6397 - 6407
• a: 8.2991 ± 0.0003 Å
• b: 5.68602 ± 0.00017 Å
• c: 15.9291 ± 0.0004 Å
• α: 90°
• β: 103.299 ± 0.003°
• γ: 90°
• Cell volume: 731.52 ± 0.04 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0622
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No