Information card for entry 2231281

Structure parameters

• Common name: 3,4,6,7-Tetrahydro-9-(3-methoxyphenyl)-1,8(5<i>H</i>,9<i>H</i>)-dioxo- 2<i>H</i>-[9(2)-11]-xanthene
• Chemical name: 14-Methoxy-2,16-dioxapentacyclo[7.7.5.0^1,21^.0^3,8^.0^10,15^]henicosa- 3(8),10,12,14-tetraene-7,20-dione
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O1[C@]23Oc4c(cccc4OC)[C@@H]([C@@H]2C(=O)CCC3)C2=C1CCCC2=O.O1[C@@]23Oc4c(cccc4OC)[C@H]([C@H]2C(=O)CCC3)C2=C1CCCC2=O
• Title of publication: 14-Methoxy-2,16-dioxapentacyclo[7.7.5.0^1,21^.0^3,8^.0^10,15^]henicosa-3(8),10,12,14-tetraene-7,20-dione
• Authors of publication: Lu, Weicheng; Lian, Chaomei; Yang, Yan; Zhu, Yulin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2108
• a: 11.0939 ± 0.0015 Å
• b: 12.5918 ± 0.0017 Å
• c: 12.2982 ± 0.0016 Å
• α: 90°
• β: 104.846 ± 0.002°
• γ: 90°
• Cell volume: 1660.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes