Information card for entry 1553418

Structure parameters

• Formula: C21 H15 Br F N O
• Calculated formula: C21 H15 Br F N O
• SMILES: Brc1ccc(C2=Nc3c(cc(cc3)C)C(O2)c2ccc(F)cc2)cc1
• Title of publication: Synthesis of benzo[1,3]oxazines via copper(i)-catalyzed cascade annulation of nitriles, aldehydes and diaryliodonium salts
• Authors of publication: Sheng, Jinyu; Su, Xiang; Cao, Chengyao; Chen, Chao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 501
• a: 5.9396 ± 0.0012 Å
• b: 11.302 ± 0.002 Å
• c: 13.413 ± 0.003 Å
• α: 96.05 ± 0.03°
• β: 99.59 ± 0.03°
• γ: 101.21 ± 0.03°
• Cell volume: 862 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No