Information card for entry 4037752

Structure parameters

• Formula: C15 H11 F N2 O S
• Calculated formula: C15 H11 F N2 O S
• SMILES: S1C(=Nc2c(F)cccc2C1)NC(=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: 7.6249 ± 0.0004 Å
• b: 13.6933 ± 0.0009 Å
• c: 14.7998 ± 0.0012 Å
• α: 113.811 ± 0.007°
• β: 96.971 ± 0.006°
• γ: 102.713 ± 0.005°
• Cell volume: 1340.26 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No