Information card for entry 2021162

Structure parameters

• Common name: Xanthenedione
• Chemical name: 9-(3-Hydroxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
• Formula: C23 H26 O4
• Calculated formula: C23 H26 O4
• SMILES: O1C2=C(C(=O)CC(C2)(C)C)C(C2=C1CC(CC2=O)(C)C)c1cc(O)ccc1
• 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: 12.251 ± 0.006 Å
• b: 14.971 ± 0.008 Å
• c: 10.868 ± 0.006 Å
• α: 90°
• β: 95.289 ± 0.009°
• γ: 90°
• Cell volume: 1984.8 ± 1.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes