Information card for entry 2217971

Structure parameters

• Common name: 1,7-dihydroxy-2,3,4-trimethoxyxanthone
• Chemical name: 1,7-dihydroxy-2,3,4-trimethoxy-9H-xanthen-9-one monohydrate
• Formula: C16 H16 O8
• Calculated formula: C16 H16 O8
• SMILES: O1c2c(C(=O)c3c1ccc(c3)O)c(O)c(OC)c(c2OC)OC.O
• Title of publication: 1,7-Dihydroxy-2,3,4-trimethoxy-9<i>H</i>-xanthen-9-one monohydrate from <i>Halenia elliptica</i>
• Authors of publication: Yu, Peizhong; Shen, Xiaojuan; Hu, Changqi; Meehan, Edward J.; Chen, Liqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o651 - o652
• a: 10.9272 ± 0.0009 Å
• b: 10.4511 ± 0.0008 Å
• c: 14.0201 ± 0.0011 Å
• α: 90°
• β: 111.683 ± 0.001°
• γ: 90°
• Cell volume: 1487.8 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0557
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1415
• 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: Yes