Information card for entry 2207927

Structure parameters

• Common name: macluraxanthone
• Chemical name: 12-(1,1-Dimethyl-2-propenyl)-5,9,10-trihydroxy-2,2-dimethyl-2H,6H- pyrano[3,2-b]xanthen-6-one
• Formula: C23 H22 O6
• Calculated formula: C23 H22 O6
• SMILES: Oc1ccc2c(oc3c(c2=O)c(O)c2c(OC(C=C2)(C)C)c3C(C=C)(C)C)c1O
• Title of publication: 12-(1,1-Dimethyl-2-propenyl)-5,9,10-trihydroxy-2,2-dimethyl-2<i>H</i>,6<i>H</i>-pyrano[3,2-<i>b</i>]xanthen-6-one
• Authors of publication: Hoong-Kun Fun; Shea-Lin Ng; Ibrahim Abdul Razak; Nawong Boonnak; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o130 - o132
• a: 14.022 ± 0.0008 Å
• b: 16.1568 ± 0.0008 Å
• c: 8.4157 ± 0.0004 Å
• α: 90°
• β: 104.423 ± 0.004°
• γ: 90°
• Cell volume: 1846.49 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes