Information card for entry 7127271

Structure parameters

• Formula: C24 H20 O3
• Calculated formula: C24 H20 O3
• SMILES: O1C(=O)c2c(C1)c(c(cc2C)c1ccccc1)c1ccccc1C1(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: 13.017 ± 0.0006 Å
• b: 10.8103 ± 0.0005 Å
• c: 13.8173 ± 0.0006 Å
• α: 90°
• β: 110.376 ± 0.002°
• γ: 90°
• Cell volume: 1822.68 ± 0.14 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1887
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2601
• Weighted residual factors for all reflections included in the refinement: 0.3372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No