Information card for entry 7111524

Structure parameters

• Formula: C27 H25 Br O4 S
• Calculated formula: C27 H25 Br O4 S
• SMILES: Brc1ccc2C(=O)[C@@](Cc2c1)(CCC(=O)Sc1cccc2ccccc12)C(=O)OC(C)(C)C
• Title of publication: Enantioselective organocatalytic Michael additions to acrylic acid derivatives: generation of all-carbon quaternary stereocentres
• Authors of publication: Rigby, Caroline L.; Dixon, Darren J.
• Journal of publication: Chemical Communications
• Year of publication: 2008
• Journal issue: 32
• Pages of publication: 3798 - 3800
• a: 10.343 ± 0.005 Å
• b: 12.962 ± 0.005 Å
• c: 18.23 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2444 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No