Information card for entry 1513244

Structure parameters

• Formula: C28 H31 Br O5
• Calculated formula: C28 H31 Br O5
• SMILES: CCOC(=O)[C@H]1C[C@](C=O)(Cc2ccccc2)[C@@H]([C@H]2[C@H]1CC[C@H]([C@@H]2c1ccc(cc1)Br)C=O)O
• Title of publication: Sequential asymmetric catalysis in Michael-Michael-Michael-aldol reactions: merging organocatalysis with photoredox catalysis in a one-pot enantioselective synthesis of highly functionalized decalines bearing a quaternary carbon stereocenter.
• Authors of publication: Hong, Bor-Cherng; Lin, Cheng-Wei; Liao, Wei-Kai; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6258 - 6261
• a: 11.248 ± 0.005 Å
• b: 10.106 ± 0.005 Å
• c: 11.44 ± 0.005 Å
• α: 90°
• β: 104.724 ± 0.011°
• γ: 90°
• Cell volume: 1257.7 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No