Information card for entry 2012295

Structure parameters

• Chemical name: 1,2,8-Trimethoxy-9H-xanthen-9-one
• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: O1c2ccc(OC)c(OC)c2C(=O)c2c(OC)cccc12
• Title of publication: Naturally occurring 1,2,8-trimethoxyxanthone and biphenyl ether intermediates leading to 1,2-dimethoxyxanthone
• Authors of publication: Gales, Luis; Sousa, Maria Emilia de; Pinto, Madalena M. M.; Kijjoa, Anake; Damas, Ana M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1319 - 1323
• a: 5.273 ± 0.001 Å
• b: 15.443 ± 0.004 Å
• c: 16.55 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes