Information card for entry 2021163

Structure parameters

• Common name: Xanthenedione
• Chemical name: 9-(5-Bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydro-2<i>H</i>-xanthene-1,8(5<i>H</i>,9<i>H</i>)-dione
• Formula: C24 H27 Br O4
• Calculated formula: C24 H27 Br O4
• SMILES: Brc1cc(C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(C)(CC3=O)C)c(OC)cc1
• 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: 20.6531 ± 0.0014 Å
• b: 9.5629 ± 0.0007 Å
• c: 22.4489 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4433.7 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes