Information card for entry 2228808

Structure parameters

• Chemical name: 4a-Hydroxy-9-(2-methoxyphenyl)-4,4a,5,6,7,8,9,9a-octahydro-3<i>H</i>- xanthene-1,8(2<i>H</i>)-dione
• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: O1[C@@]2(O)CCCC(=O)[C@H]2[C@@H](C2=C1CCCC2=O)c1c(OC)cccc1.O1[C@]2(O)CCCC(=O)[C@@H]2[C@H](C2=C1CCCC2=O)c1c(OC)cccc1
• Title of publication: 4a-Hydroxy-9-(2-methoxyphenyl)-4,4a,5,6,7,8,9,9a-octahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Authors of publication: Loh, Wan-Sin; Fun, Hoong-Kun; Reddy, B. Palakshi; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o35 - o36
• a: 7.106 ± 0.0001 Å
• b: 7.8897 ± 0.0001 Å
• c: 15.1001 ± 0.0002 Å
• α: 91.285 ± 0.001°
• β: 101.251 ± 0.001°
• γ: 101.129 ± 0.001°
• Cell volume: 813.102 ± 0.019 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes