Information card for entry 7156464

Structure parameters

• Formula: C27 H23 O3
• Calculated formula: C27 H23 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: 9.8049 ± 0.0009 Å
• b: 9.8109 ± 0.001 Å
• c: 11.398 ± 0.0012 Å
• α: 87.971 ± 0.004°
• β: 75.802 ± 0.004°
• γ: 85.937 ± 0.004°
• Cell volume: 1060.08 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0779
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No