Information card for entry 2230230

Structure parameters

• Chemical name: 9-(3,4-Dimethoxyphenyl)-3,4,5,6,7,9-hexahydroxanthene-1,8(2<i>H</i>)-dione
• Formula: C21 H22 O5
• Calculated formula: C21 H22 O5
• SMILES: O1C2=C(C(=O)CCC2)C(C2=C1CCCC2=O)c1ccc(OC)c(OC)c1
• Title of publication: 9-(3,4-Dimethoxyphenyl)-3,4,5,6,7,9-hexahydroxanthene-1,8(2<i>H</i>)-dione
• Authors of publication: Mehdi, Sayed Hasan; Hashim, Rokiah; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1449
• a: 8.7733 ± 0.0003 Å
• b: 15.2246 ± 0.0005 Å
• c: 14.6646 ± 0.0004 Å
• α: 90°
• β: 116.891 ± 0.002°
• γ: 90°
• Cell volume: 1746.95 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes