Information card for entry 7222345

Structure parameters

• Formula: C14 H20 I N O3
• Calculated formula: C14 H20 I N O3
• SMILES: c1(ccccc1I)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: 5.1123 ± 0.0001 Å
• b: 13.3078 ± 0.0003 Å
• c: 22.6516 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1541.07 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No