Information card for entry 7060998

Structure parameters

• Formula: C29 H24 O5
• Calculated formula: C29 H24 O5
• SMILES: c1(ccccc1C(=O)c1c(c2ccc(C)cc2)cc(c(c1)C(=O)OC)c1ccc(cc1)OC)O
• Title of publication: Efficient synthesis of tetra- and penta-substituted benzenes via a domino annulation reaction of a pyridinium ylide and chalcone o-enolate
• Authors of publication: Xu, Feng-Shun; Yan, Chen; Sun, Jing; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19666 - 19670
• a: 13.937 ± 0.005 Å
• b: 11.056 ± 0.003 Å
• c: 15.432 ± 0.004 Å
• α: 90°
• β: 94.595 ± 0.01°
• γ: 90°
• Cell volume: 2370.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No