Information card for entry 4035946

Structure parameters

• Formula: C16 H14 F3 N3 O2
• Calculated formula: C16 H14 F3 N3 O2
• SMILES: FC(F)(F)c1cc2Oc3c(C(=O)NCCCNc2nc1)cccc3
• 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: 10.1629 ± 0.0005 Å
• b: 14.3553 ± 0.0006 Å
• c: 20.1376 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2937.9 ± 0.2 ų
• Cell temperature: 299.12 ± 0.1 K
• Ambient diffraction temperature: 299.12 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No