Information card for entry 2217597

Structure parameters

• Chemical name: 3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
• Formula: C23 H26 Cl2 O4
• Calculated formula: C23 H26 Cl2 O4
• SMILES: Clc1c([C@@H]2[C@H]3C(=O)CC(C[C@]3(OC3=C2C(=O)CC(C3)(C)C)O)(C)C)cccc1Cl.Clc1c([C@H]2[C@@H]3C(=O)CC(C[C@@]3(OC3=C2C(=O)CC(C3)(C)C)O)(C)C)cccc1Cl
• Title of publication: 9-(2,3-Dichlorophenyl)-4a-hydroxy-3,3,6,6-tetramethyl-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Mohammadi Ziarani, Ghodsi; Abbasi, Alireza; Badiei, Alireza; Haddadpour, Mahboubeh; Abdi Jahangir, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o519 - o519
• a: 11.9581 ± 0.0017 Å
• b: 15.165 ± 0.002 Å
• c: 12.3953 ± 0.0018 Å
• α: 90°
• β: 105.357 ± 0.013°
• γ: 90°
• Cell volume: 2167.6 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes