Information card for entry 4034460

Structure parameters

• Formula: C22 H16 Br F N2 O2
• Calculated formula: C22 H16 Br F N2 O2
• SMILES: Brc1cc2[C@](F)(C(=O)N(C)c2cc1)[C@@H]1Nc2c(Oc3c1cccc3)cccc2
• Title of publication: Organocatalytic Asymmetric Mannich Addition of 3-Fluorooxindoles to Dibenzo[<i>b</i>,<i>f</i>][1,4]oxazepines: Highly Enantioselective Construction of Tetrasubstituted C-F Stereocenters.
• Authors of publication: Li, Bing-Yu; Lin, Ye; Du, Da-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11752 - 11762
• a: 8.5425 ± 0.0017 Å
• b: 11.979 ± 0.002 Å
• c: 17.812 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1822.7 ± 0.6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163.15 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No