Information card for entry 2311481

Structure parameters

• Chemical name: 1,4-Dihydroxy-2-propoxyanthraquinone acetonitrile monosolvate
• Formula: C19 H17 N O5
• Calculated formula: C19 H17 N O5
• SMILES: Oc1c(OCCC)cc(O)c2C(=O)c3ccccc3C(=O)c12.N#CC
• 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: 8.216 ± 0.0011 Å
• b: 9.8605 ± 0.0013 Å
• c: 10.741 ± 0.0014 Å
• α: 95.999 ± 0.002°
• β: 90.181 ± 0.002°
• γ: 113.774 ± 0.002°
• Cell volume: 790.99 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No