Information card for entry 4033736

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: O(CC)C(=O)c1c(O)c2ccccc2cc1O
• Title of publication: Transition-Metal-Free Benzannulation of Tricarbonyl Derivatives with Arynes: Access to 1,3-Dinaphthol Precursors for the Synthesis of Rhodamine Dye Analogues.
• Authors of publication: Ghotekar, Ganesh S.; Shaikh, Aslam C.; Muthukrishnan, M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 2269 - 2276
• a: 6.918 ± 0.0004 Å
• b: 13.6514 ± 0.0008 Å
• c: 11.8495 ± 0.0007 Å
• α: 90°
• β: 105.322 ± 0.003°
• γ: 90°
• Cell volume: 1079.3 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No