Information card for entry 2223177

Structure parameters

• Chemical name: (<i>R</i>)-7-Bromo-2,3,4,4a-tetrahydro-1<i>H</i>-xanthen-1-one
• Formula: C13 H11 Br O2
• Calculated formula: C13 H11 Br O2
• SMILES: Brc1ccc2O[C@@H]3CCCC(=O)C3=Cc2c1
• Title of publication: (<i>R</i>)-7-Bromo-2,3,4,4a-tetrahydro-1<i>H</i>-xanthen-1-one
• Authors of publication: Xia, Ai-Bao; Tang, Jie; Jiang, Jun-Rong; Wang, Yi-Feng; Luo, Shu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2091
• a: 7.5419 ± 0.0004 Å
• b: 6.9039 ± 0.0003 Å
• c: 10.7634 ± 0.0005 Å
• α: 90°
• β: 93.711 ± 0.0012°
• γ: 90°
• Cell volume: 559.26 ± 0.05 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes