Information card for entry 7115391

Structure parameters

• Formula: C30 H22 Br Cl2 N3 O6
• Calculated formula: C30 H22 Br Cl2 N3 O6
• SMILES: Brc1cccc2[C@]3(C(=O)Nc12)C(=C(O[C@@]3(C(=C)C(=O)OCC)c1ccc(N(=O)=O)cc1)c1ccccc1)C#N.ClCCl
• Title of publication: Phosphine-catalyzed asymmetric [4+1] annulation of activated alpha,beta-unsaturated ketones with Morita-Baylis-Hillman carbonates: enantioselective synthesis of spirooxindoles containing two adjacent quaternary stereocenters
• Authors of publication: Fang-Le Hu; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8912
• a: 13.339 ± 0.0014 Å
• b: 15.3601 ± 0.0016 Å
• c: 30.918 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6334.7 ± 1.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.1212
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No