Information card for entry 2240672

Structure parameters

• Chemical name: 2-(5-Bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
• Formula: C16 H9 Br O3
• Calculated formula: C16 H9 Br O3
• SMILES: Brc1ccc(O)c(c1)C=C1C(=O)c2ccccc2C1=O
• Title of publication: Crystal structure of 2-(5-bromo-2-hydroxybenzylidene)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o324 - o325
• a: 13.882 ± 0.0004 Å
• b: 3.8695 ± 0.0001 Å
• c: 24.0068 ± 0.0005 Å
• α: 90°
• β: 102.483 ± 0.001°
• γ: 90°
• Cell volume: 1259.07 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0226
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes