Information card for entry 2207869

Structure parameters

• Chemical name: 4a-Hydroxy-9-(3-nitro-phenyl)-3,4,4a,5,6,7,9,9a-octahydro-2H-xanthene-1,8-dione
• Formula: C19 H19 N O6
• Calculated formula: C19 H19 N O6
• SMILES: O[C@@]12OC3=C([C@H]([C@@H]2C(=O)CCC1)c1cc(N(=O)=O)ccc1)C(=O)CCC3.O[C@]12OC3=C([C@@H]([C@H]2C(=O)CCC1)c1cc(N(=O)=O)ccc1)C(=O)CCC3
• Title of publication: 4a-Hydroxy-9-(3-nitrophenyl)-3,4,4a,5,6,7,9,9a-octahydro-2<i>H</i>-xanthene-1,8-dione
• Authors of publication: Hua, Guoping; Xu, Jianing; Jiang, Bo; Zhang, Yan; Tu, Shujiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o332 - o333
• a: 6.2983 ± 0.0011 Å
• b: 12.869 ± 0.002 Å
• c: 21.619 ± 0.004 Å
• α: 90°
• β: 90.96 ± 0.004°
• γ: 90°
• Cell volume: 1752 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1675
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes