Information card for entry 2219668

Structure parameters

• Chemical name: 3-Allyl-2-hydroxy-5,6,8-trimethoxynaphthalene-1,4-dione
• Formula: C16 H16 O6
• Calculated formula: C16 H16 O6
• SMILES: OC1=C(C(=O)c2c(c(OC)cc(OC)c2OC)C1=O)CC=C
• Title of publication: 3-Allyl-2-hydroxy-5,6,8-trimethoxynaphthalene-1,4-dione
• Authors of publication: Rathwell, Dominea C. K.; Tsang, Kit Y.; Choi, Ka Wai; Boyd, Peter D. W.; Brimble, Margaret A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1929
• a: 4.6811 ± 0.0001 Å
• b: 12.6577 ± 0.0003 Å
• c: 23.3392 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.89 ± 0.05 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes