Information card for entry 8106511

Structure parameters

• Formula: C19 H19 N O6
• Calculated formula: C19 H19 N O6
• SMILES: N(=O)(=O)c1c([C@H]2C3=C(O[C@@]4(O)[C@@H]2C(=O)CCC4)CCCC3=O)cccc1.N(=O)(=O)c1c([C@@H]2C3=C(O[C@]4(O)[C@H]2C(=O)CCC4)CCCC3=O)cccc1
• Title of publication: Crystal structure of 4a-Hydroxy-9-(2-nitro-phenyl)-3,4,4a,5,6,7,9,9a-octahydro-2H-xanthene-1,8-dione, C19H19NO6
• Authors of publication: Li, Jiangtao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 283 - 284
• a: 7.009 ± 0.003 Å
• b: 8.081 ± 0.003 Å
• c: 15.218 ± 0.008 Å
• α: 101.973 ± 0.009°
• β: 99.137 ± 0.01°
• γ: 102.164 ± 0.007°
• Cell volume: 805.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No