Information card for entry 2204965

Structure parameters

• Chemical name: 1-(1,8-Dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone
• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: O(c1cc2cc(c(c(O)c2c(O)c1)C(=O)C)C)C
• Title of publication: 1-(1,8-Dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone
• Authors of publication: Ismail, Nor Hadiani; Alyahya, S. A. Illah.; Shaari, Khozirah; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o67 - o68
• a: 6.993 ± 0.004 Å
• b: 7.543 ± 0.004 Å
• c: 11.058 ± 0.006 Å
• α: 83.53 ± 0.009°
• β: 85.171 ± 0.009°
• γ: 79.017 ± 0.009°
• Cell volume: 567.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes