Information card for entry 7119174

Structure parameters

• Formula: C18 H16 O4
• Calculated formula: C18 H16 O4
• SMILES: O(C)c1ccc(C2=CC(=O)OC(CO2)c2ccccc2)cc1
• Title of publication: Gold-catalyzed [4+3] and [4+4]-annulation reactions of t-butyl propiolate derivatives with epoxides and oxetanes for the construction of 1,4-dioxepane and 1,5-dioxocane cores
• Authors of publication: Rajkumar Lalji Sahani; Rai-Shung Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7482
• a: 11.891 ± 0.0009 Å
• b: 16.2219 ± 0.0012 Å
• c: 15.2941 ± 0.0011 Å
• α: 90°
• β: 93.262 ± 0.004°
• γ: 90°
• Cell volume: 2945.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No