Information card for entry 7155813

Structure parameters

• Chemical name: 3-[2-(4-Chlorophenyl)-2-oxoethyl]- 7,7-dimethyl-4-phenyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
• Formula: C25 H23 Cl O4
• Calculated formula: C25 H23 Cl O4
• SMILES: Clc1ccc([C@@H]2C3=C(OC(=O)[C@@H]2CC(=O)c2ccccc2)CC(C)(C)CC3=O)cc1
• Title of publication: Organocatalytic cis-Selective Approach to Bicyclic δ-Lactones
• Authors of publication: Kowalczyk, Dorota; Albrecht, Lukasz
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.8155 ± 0.0002 Å
• b: 11.5974 ± 0.0003 Å
• c: 31.3321 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2113.18 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No