Information card for entry 7222344

Structure parameters

• Formula: C14 H18 Br F2 N O3
• Calculated formula: C14 H18 Br F2 N O3
• SMILES: c1(c(c(ccc1Br)F)F)OC[C@H](C)NC(=O)OC(C)(C)C
• Title of publication: Copper-Catalysed Cross-Coupling Affected by the Smiles Rearrangement: A New Chapter on Diversifying the Synthesis of Chiral Fluorinated 1,4-Benzoxazine Derivatives
• Authors of publication: Alapour, Saba; Ramjugernath, Deresh; Koorbanally, Neil
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.1112 ± 0.0003 Å
• b: 10.022 ± 0.0006 Å
• c: 15.558 ± 0.0009 Å
• α: 90°
• β: 95.979 ± 0.002°
• γ: 90°
• Cell volume: 792.61 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No