Information card for entry 7156465

Structure parameters

• Formula: C28 H26 O3
• Calculated formula: C28 H26 O3
• Title of publication: Regiospecific formal [3 + 2] annulation of tert-propargyl alcohols with acyclic 1,3-diketones via the cycloisomerization of homoallenyl ketones.
• Authors of publication: Yaragorla, Srinivasarao; Rajesh, P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1924 - 1928
• a: 9.9166 ± 0.0011 Å
• b: 10.0554 ± 0.0013 Å
• c: 12.1593 ± 0.0015 Å
• α: 106.883 ± 0.005°
• β: 98.953 ± 0.005°
• γ: 94.007 ± 0.005°
• Cell volume: 1137.6 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No