Information card for entry 1547861

Structure parameters

• Formula: C32 H28 Br2 N2 O4.5
• Calculated formula: C32 H28 Br2 N2 O4.5
• SMILES: Brc1ccc([C@H]2[C@@]3(C(=O)N(c4c3cccc4)C)C[C@@H]3[C@@H]2C=C(C=O)[C@H]([C@@H]3N(=O)=O)c2ccc(Br)cc2)cc1.O1CCCC1
• 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: 23.9252 ± 0.0005 Å
• b: 10.3277 ± 0.0002 Å
• c: 12.9767 ± 0.0003 Å
• α: 90°
• β: 98.8598 ± 0.0007°
• γ: 90°
• Cell volume: 3168.18 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No