Information card for entry 7118921

Structure parameters

• Formula: C22 H16 O3
• Calculated formula: C22 H16 O3
• SMILES: O=C1OC(O)(C(=C1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of highly substituted γ-hydroxybutenolides through the annulation of keto acids with alkynes and subsequent hydroxyl transposition.
• Authors of publication: Mao, Wenbin; Zhu, Chen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 30
• Pages of publication: 5269 - 5272
• a: 11.353 ± 0.007 Å
• b: 16.909 ± 0.012 Å
• c: 8.235 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1580.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No