Information card for entry 7127273

Structure parameters

• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• 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: 9.6092 ± 0.0003 Å
• b: 8.1201 ± 0.0003 Å
• c: 10.9799 ± 0.0004 Å
• α: 90°
• β: 116.426 ± 0.0018°
• γ: 90°
• Cell volume: 767.22 ± 0.05 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: 0.0333
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No