Information card for entry 2021164

Structure parameters

• Common name: Xanthenedione
• Chemical name: 3,3,6,6-Tetramethyl-9-(pyridin-2-yl)-3,4,6,7-tetrahydro-2<i>H</i>-xanthene-1,8(5<i>H</i>,9<i>H</i>)-dione
• Formula: C22 H25 N O3
• Calculated formula: C22 H25 N O3
• SMILES: O1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(CC2=O)(C)C)c1ncccc1
• Title of publication: Qualitative and quantitative analysis of intermolecular interactions in xanthenedione derivatives
• Authors of publication: Purushothaman, Gayathri; Thiruvenkatam, Vijay
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• a: 9.2893 ± 0.0011 Å
• b: 10.0558 ± 0.0012 Å
• c: 22.911 ± 0.003 Å
• α: 83.057 ± 0.002°
• β: 85.272 ± 0.002°
• γ: 64.888 ± 0.002°
• Cell volume: 1922.5 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes