Information card for entry 2235066

Structure parameters

• Chemical name: 7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl- 2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one
• Formula: C23 H25 Br O4
• Calculated formula: C23 H25 Br O4
• SMILES: Brc1cc2c(OC3=C(C(=O)CC(C3)(C)C)C2C2=C(O)CC(CC2=O)(C)C)cc1
• Title of publication: 7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Fanwick, Phillip E.; Potgeiter, Herman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1710
• a: 15.6869 ± 0.0004 Å
• b: 11.0215 ± 0.0002 Å
• c: 23.0217 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3980.3 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0551
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes