Information card for entry 2238313

Structure parameters

• Chemical name: 2,4-Dibromo-1,3-dihydroxy-9<i>H</i>-xanthen-9-one
• Formula: C13 H6 Br2 O4
• Calculated formula: C13 H6 Br2 O4
• SMILES: Oc1c(Br)c2Oc3ccccc3C(=O)c2c(c1Br)O
• Title of publication: 2,4-Dibromo-1,3-dihydroxy-9<i>H</i>-xanthen-9-one
• Authors of publication: Huang, Shi-Wen; Yang, Zheng-Min; Huang, Fu-Ping; Qin, Jiang-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1361
• a: 18.4489 ± 0.0015 Å
• b: 16.9049 ± 0.0013 Å
• c: 3.8564 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.72 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes