Information card for entry 4034954

Structure parameters

• Formula: C18 H14 Br N O3
• Calculated formula: C18 H14 Br N O3
• SMILES: Brc1cccc([C@]2([C@@]3(OC(=O)C2)c2ccccc2NC3=O)C)c1.Brc1cccc([C@@]2([C@]3(OC(=O)C2)c2ccccc2NC3=O)C)c1
• Title of publication: Diastereo- and Enantioselective Synthesis of Spirooxindoles with Contiguous Tetrasubstituted Stereocenters via Catalytic Coupling of Two Tertiary Radicals.
• Authors of publication: Song, Zhi-Yong; Chen, Kun-Quan; Chen, Xiang-Yu; Ye, Song
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2966 - 2970
• a: 8.351 ± 0.002 Å
• b: 10.255 ± 0.003 Å
• c: 18.062 ± 0.006 Å
• α: 90°
• β: 98.302 ± 0.003°
• γ: 90°
• Cell volume: 1530.6 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No