Information card for entry 1547862

Structure parameters

• Formula: C31 H25 Br2 Cl3 N2 O4
• Calculated formula: C31 H25 Br2 Cl3 N2 O4
• SMILES: Brc1ccc([C@H]2[C@]3(C(=O)N(c4c3cccc4)C)C[C@H]3[C@@H](N(=O)=O)[C@@H](C(=C[C@H]23)C=O)c2ccc(Br)cc2)cc1.C(Cl)(Cl)Cl.Brc1ccc([C@@H]2[C@@]3(C(=O)N(c4c3cccc4)C)C[C@@H]3[C@H](N(=O)=O)[C@H](C(=C[C@@H]23)C=O)c2ccc(Br)cc2)cc1.C(Cl)(Cl)Cl
• Title of publication: Organocatalytic Enantioselective Michael-Michael-Michael-Aldol Condensation Reactions: Control of Six Stereocenters in a Quadruple-Cascade Asymmetric Synthesis of Polysubstituted Spirocyclic Oxindoles.
• Authors of publication: Chaudhari, Prakash D.; Hong, Bor-Cherng; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6112 - 6115
• a: 9.6966 ± 0.0003 Å
• b: 10.8744 ± 0.0003 Å
• c: 15.2236 ± 0.0004 Å
• α: 84.4918 ± 0.0007°
• β: 86.8253 ± 0.0008°
• γ: 73.5134 ± 0.0007°
• Cell volume: 1531.48 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No