Information card for entry 1556248

Structure parameters

• Chemical name: 4-(bis(4-fluorophenyl)methylene)-2-tert-butyl -2,4-dihydro-1H-benzo[d][1,3]oxazine
• Formula: C25 H21 F2 N O
• Calculated formula: C25 H21 F2 N O
• SMILES: Fc1ccc(C(=C2c3ccccc3N=C(O2)C(C)(C)C)c2ccc(F)cc2)cc1
• Title of publication: Copper-catalyzed oxidative ring closure and carboarylation of 2-ethynylanilides.
• Authors of publication: Sinai, Ádám; Mészáros, Ádám; Gáti, Tamás; Kudar, Veronika; Palló, Anna; Novák, Zoltán
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5654 - 5657
• a: 6.0188 ± 0.0002 Å
• b: 9.7294 ± 0.0003 Å
• c: 17.4629 ± 0.0006 Å
• α: 75.17 ± 0.002°
• β: 88.7 ± 0.002°
• γ: 85.311 ± 0.002°
• Cell volume: 985.24 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No