Information card for entry 1516776

Structure parameters

• Formula: C27 H26 O8
• Calculated formula: C27 H26 O8
• SMILES: O=C1c2cc(OC)cc(OC)c2C(=O)c2cc(OC)cc(OC)c2Cc2cc(OC)cc(OC)c12
• Title of publication: Syntheses of Cyclotriveratrylene Analogues and Their Long Elusive Triketone Congeners.
• Authors of publication: Wright, Nathan E.; ElSohly, Adel M.; Snyder, Scott A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3644
• a: 12.7447 ± 0.0014 Å
• b: 11.7233 ± 0.0013 Å
• c: 15.8897 ± 0.0018 Å
• α: 90°
• β: 96.2678 ± 0.0016°
• γ: 90°
• Cell volume: 2359.9 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No