Information card for entry 8105383

Structure parameters

• Common name: Knipholone
• Chemical name: 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthraquinone
• Formula: C24 H18 O8
• Calculated formula: C24 H18 O8
• SMILES: Oc1cc(c(c2c1C(=O)c1c(O)cccc1C2=O)c1c(O)cc(OC)c(C(=O)C)c1O)C
• Title of publication: Structural elucidation of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione isolated from Bulbine latifolia (L.) Wild, C24H18O8
• Authors of publication: Hlangothi, Buyiswa G.; Mahanjana, Lungelwa; Hosten, Eric C.; van Heerden, Fanie R.; van de Venter, Maryna
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1077 - 1081
• a: 7.9654 ± 0.0003 Å
• b: 23.691 ± 0.0008 Å
• c: 21.2314 ± 0.0008 Å
• α: 90°
• β: 96.777 ± 0.002°
• γ: 90°
• Cell volume: 3978.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No