Information card for entry 7127274

Structure parameters

• Formula: C22 H18 O3
• Calculated formula: C22 H18 O3
• SMILES: O1C/C(=C2/c3ccccc3C(=O)CC2)/C(=C\c2c(cccc2)C)C1=O
• 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: 15.8736 ± 0.0005 Å
• b: 9.6592 ± 0.0003 Å
• c: 10.7426 ± 0.0003 Å
• α: 90°
• β: 93.45 ± 0.002°
• γ: 90°
• Cell volume: 1644.14 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.3302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No