Information card for entry 7153846

Structure parameters

• Formula: C25 H25 Br O5
• Calculated formula: C25 H25 Br O5
• SMILES: Brc1ccc([C@@H]([C@]2(C(=O)c3c(C2)cccc3)C(=O)OC(C)(C)C)C(=C)C(=O)OC)cc1
• Title of publication: Organocatalytic enantioselective allylic alkylation of MBH carbonates with β-keto esters.
• Authors of publication: Kamlar, M.; Hybelbauerová, S; Císařová, I; Veselý, J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5071 - 5076
• a: 6.4597 ± 0.0004 Å
• b: 9.7895 ± 0.0006 Å
• c: 10.0741 ± 0.0005 Å
• α: 70.729 ± 0.002°
• β: 76.156 ± 0.002°
• γ: 79.307 ± 0.002°
• Cell volume: 579.93 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No