Information card for entry 4035941

Structure parameters

• Formula: C15 H12 F3 N3 O2
• Calculated formula: C15 H12 F3 N3 O2
• SMILES: FC(F)(F)c1cnc2NCCNC(=O)c3ccccc3Oc2c1
• Title of publication: Rethinking Hydrolytic Imidazoline Ring Expansion: A Common Approach to the Preparation of Medium-Sized Rings via Side-Chain Insertion into [1.4]Oxa- and [1.4]Thiazepinone Scaffolds.
• Authors of publication: Reutskaya, Elena; Osipyan, Angelina; Sapegin, Alexander; Novikov, Alexander S.; Krasavin, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1693 - 1705
• a: 5.1381 ± 0.0009 Å
• b: 10.587 ± 0.002 Å
• c: 13.334 ± 0.002 Å
• α: 104.09 ± 0.015°
• β: 92.295 ± 0.014°
• γ: 103.6 ± 0.016°
• Cell volume: 680.1 ± 0.2 ų
• Cell temperature: 100 ± 10 K
• Ambient diffraction temperature: 100 ± 10 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No