Information card for entry 7117597

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: c1(ccccc1)C1OC(=CC(=O)O1)c1ccccc1
• Title of publication: Gold-catalyzed formal [4π+2π]-cycloadditions of tert-butyl propiolates with aldehydes and ketones to form 4H-1,3-dioxine derivatives.
• Authors of publication: Karad, Somnath Narayan; Chung, Wei-Kang; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 65
• Pages of publication: 13004 - 13007
• a: 6.0914 ± 0.0007 Å
• b: 8.5177 ± 0.0011 Å
• c: 23.947 ± 0.003 Å
• α: 90°
• β: 90.598 ± 0.007°
• γ: 90°
• Cell volume: 1242.4 ± 0.3 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: 0.169
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.3426
• Weighted residual factors for all reflections included in the refinement: 0.392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No