Information card for entry 7153847

Structure parameters

• Formula: C24 H26 O4
• Calculated formula: C24 H26 O4
• SMILES: C1(=O)[C@H]([C@H]([C@]2([C@H](c3ccccc3C2)O1)C(=O)OC(C)(C)C)c1ccccc1)C
• 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: 9.6739 ± 0.0003 Å
• b: 8.7077 ± 0.0003 Å
• c: 12.2435 ± 0.0004 Å
• α: 90°
• β: 99.661 ± 0.001°
• γ: 90°
• Cell volume: 1016.73 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No