Information card for entry 7222346

Structure parameters

• Formula: C13 H15 Br F N O3
• Calculated formula: C13 H15 Br F N O3
• SMILES: c1(ccc(c2c1N(CCO2)C(=O)OC(C)(C)C)F)Br
• 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: 8.012 ± 0.0002 Å
• b: 12.0546 ± 0.0003 Å
• c: 14.3104 ± 0.0004 Å
• α: 75.328 ± 0.001°
• β: 89.128 ± 0.001°
• γ: 89.831 ± 0.001°
• Cell volume: 1336.9 ± 0.06 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: 0.0422
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No