Information card for entry 2311482

Structure parameters

• Chemical name: 2-Butoxy-1,4-dihydroxyanthraquinone
• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• SMILES: Oc1c(OCCCC)cc(O)c2C(=O)c3ccccc3C(=O)c12
• Title of publication: Synthesis and crystal structures of two purpurin derivatives: 1,4-dihy-droxy-2-propoxyanthra-quinone and 2-but-oxy-1,4-di-hydroxy-anthra-quinone.
• Authors of publication: Bosch, Eric; McClain, Emily N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1687 - 1691
• a: 4.773 ± 0.0009 Å
• b: 44.272 ± 0.008 Å
• c: 13.807 ± 0.003 Å
• α: 90°
• β: 95.164 ± 0.002°
• γ: 90°
• Cell volume: 2905.7 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No