Information card for entry 1512063

Structure parameters

• Formula: C21 H20 O3
• Calculated formula: C21 H20 O3
• SMILES: O(C)c1ccc(cc1)C1(Oc2c(C1)c1c(oc(c1)C1CC1)cc2)C
• Title of publication: Metal-Controlled Cycloaddition of 2-Alkynyl-1,4-benzoquinones and Styrenyl Systems: Lewis Acid versus π Acid
• Authors of publication: Zhang, Li; Li, Zhiming; Fan, Renhua
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2482
• a: 5.858 ± 0.007 Å
• b: 28.33 ± 0.03 Å
• c: 9.954 ± 0.011 Å
• α: 90°
• β: 90.62 ± 0.017°
• γ: 90°
• Cell volume: 1652 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No