Information card for entry 7127272

Structure parameters

• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: O1C/C(/C(C1=O)=C\C(C)(C)C)=C1\c2ccccc2C(=O)CC1
• Title of publication: Rhodium-catalyzed cycloisomerization of ester-tethered 1,6-diynes with cyclopropanol moiety leading to tetralone/exocyclic diene hybrid molecules.
• Authors of publication: Yasui, Takeshi; Kikuchi, Tomohiro; Yamamoto, Yoshihiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12865 - 12868
• a: 8.6683 ± 0.0012 Å
• b: 8.386 ± 0.001 Å
• c: 11.3586 ± 0.0014 Å
• α: 90°
• β: 110.379 ± 0.008°
• γ: 90°
• Cell volume: 774 ± 0.18 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0586
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No