Information card for entry 4024277

Structure parameters

• Formula: C12 H8 O4
• Calculated formula: C12 H8 O4
• SMILES: Oc1cc2cc(C=O)c(cc2cc1C=O)O
• Title of publication: Experimental and Theoretical Studies on Constitutional Isomers of 2,6-Dihydroxynaphthalene Carbaldehydes. Effects of Resonance-Assisted Hydrogen Bonding on the Electronic Absorption Spectra
• Authors of publication: Hirohiko Houjou; Takatoshi Motoyama; Seisaku Banno; Isao Yoshikawa; Koji Araki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 520 - 529
• a: 4.884 ± 0.0005 Å
• b: 5.964 ± 0.0007 Å
• c: 15.37 ± 0.0017 Å
• α: 90°
• β: 92.857 ± 0.008°
• γ: 90°
• Cell volume: 447.14 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1191
• Residual factor for significantly intense reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.2915
• Weighted residual factors for all reflections included in the refinement: 0.3111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No