Information card for entry 7153769

Structure parameters

• Formula: C19 H24 O4
• Calculated formula: C19 H24 O4
• SMILES: [C@@H]1([C@@H]2CCC[C@@H]2C1=O)[C@@H]([C@H](C)OCc1ccccc1)OC(=O)C
• Title of publication: Stereoselective cross aldol condensation of bicyclo[3.2.0]alkanones.
• Authors of publication: Miesch, Laurence; Welsch, Tania; Miesch, Michel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 4025 - 4029
• a: 9.222 ± 0.001 Å
• b: 10.052 ± 0.0014 Å
• c: 9.82 ± 0.0012 Å
• α: 90°
• β: 105.015 ± 0.009°
• γ: 90°
• Cell volume: 879.23 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No