Information card for entry 7151894

Structure parameters

• Formula: C22 H17 Br O6
• Calculated formula: C22 H17 Br O6
• SMILES: Brc1c([C@H]2C[C@@](OC3=C2C(=O)c2c(C3=O)cccc2)(O)C(=O)OCC)cccc1
• Title of publication: Enantioselective organocatalytic Michael-hemiketalization catalyzed by a trans-bifunctional indane thiourea catalyst.
• Authors of publication: Gao, Yaojun; Ren, Qiao; Ang, Swee-Meng; Wang, Jian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3691 - 3697
• a: 7.9684 ± 0.001 Å
• b: 10.9755 ± 0.0014 Å
• c: 12.0108 ± 0.0015 Å
• α: 72.528 ± 0.002°
• β: 72.231 ± 0.002°
• γ: 83.35 ± 0.002°
• Cell volume: 953.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No