Information card for entry 2009993

Structure parameters

• Chemical name: 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene
• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: Oc1cc(cc2cc(c(c(O)c12)C(=O)C)C)C
• Title of publication: 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene
• Authors of publication: Müller, Gerhard; Lutz, Martin; Lachmann, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1318 - 1320
• a: 7.269 ± 0.001 Å
• b: 7.517 ± 0.001 Å
• c: 10.7 ± 0.001 Å
• α: 88.77 ± 0.01°
• β: 73.9 ± 0.01°
• γ: 76.2 ± 0.01°
• Cell volume: 544.89 ± 0.12 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.1277
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No