Information card for entry 4037751

Structure parameters

• Formula: C15 H10 F N2 O2
• Calculated formula: C15 H10 F N2 O2
• SMILES: Fc1c2N/C(OCc2ccc1)=N\C(=O)c1ccccc1
• Title of publication: Reagent-Controlled Divergent Synthesis of 2-Amino-1,3-Benzoxazines and 2-Amino-1,3-Benzothiazines.
• Authors of publication: Putta, Venkata Pattabhi Rama Kishore; Vodnala, Nagaraju; Gujjarappa, Raghuram; Tyagi, Ujjawal; Garg, Aakriti; Gupta, Sreya; Pujar, Prasad P.; Malakar, Chandi Charan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.2439 ± 0.0006 Å
• b: 8.4591 ± 0.0003 Å
• c: 13.4174 ± 0.0006 Å
• α: 90°
• β: 113.527 ± 0.005°
• γ: 90°
• Cell volume: 1274.15 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No