Information card for entry 2311516

Structure parameters

• Chemical name: 1-Hydroxy-4-propyloxy-9,10-anthraquinone
• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: c1(ccc(c2C(=O)c3ccccc3C(=O)c12)OCCC)O
• Title of publication: Crystal structures of 1-hy-droxy-4-prop-yloxy-9,10-anthra-quinone and its acetyl derivative.
• Authors of publication: Nakagawa, Hidemi; Kitamura, Chitoshi
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1845 - 1849
• a: 4.7354 ± 0.0003 Å
• b: 25.9882 ± 0.0017 Å
• c: 11.0671 ± 0.0009 Å
• α: 90°
• β: 102.268 ± 0.007°
• γ: 90°
• Cell volume: 1330.87 ± 0.17 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.079
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No