Information card for entry 4132736

Structure parameters

• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• SMILES: c12cc(cc(c1[C@H]1C[C@](CCC1)(O2)O)OC)OC.c12cc(cc(c1[C@@H]1C[C@@](CCC1)(O2)O)OC)OC
• Title of publication: Experimental and Computational Study of the ( Z)-Selective Formation of Trisubstituted Olefins and Benzo-Fused Oxacycles from the Ruthenium-Catalyzed Dehydrative C-H Coupling of Phenols with Ketones.
• Authors of publication: Lee, Hanbin; Mane, Manoj V.; Ryu, Ho; Sahu, Debashis; Baik, Mu-Hyun; Yi, Chae S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10289 - 10296
• a: 5.53828 ± 0.00006 Å
• b: 24.4737 ± 0.0004 Å
• c: 8.98955 ± 0.00014 Å
• α: 90°
• β: 91.211 ± 0.0012°
• γ: 90°
• Cell volume: 1218.19 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0399
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No