Information card for entry 4029969

Structure parameters

• Common name: 7-bromo-3-(bromphenyl)-2,4-dihydro-indeno[1,2-c]pyrazole
• Formula: C18 H14 Br2 N2
• Calculated formula: C18 H14 Br2 N2
• SMILES: Brc1ccc2Cc3c([nH]nc3c2c1)CCc1ccc(Br)cc1
• Title of publication: (CF3CO)2O/CF3SO3H-mediated synthesis of 1,3-diketones from carboxylic acids and aromatic ketones.
• Authors of publication: Kim, JungKeun; Shokova, Elvira; Tafeenko, Victor; Kovalev, Vladimir
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 2270 - 2278
• a: 4.7721 ± 0.0001 Å
• b: 11.6674 ± 0.0004 Å
• c: 28.3435 ± 0.0007 Å
• α: 90°
• β: 91.577 ± 0.001°
• γ: 90°
• Cell volume: 1577.51 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No