Information card for entry 4035942

Structure parameters

• Formula: C17 H19 N3 O5 S
• Calculated formula: C17 H19 N3 O5 S
• SMILES: S(=O)(C)C.O=C1NCCNc2c(Oc3c1cccc3)cc(N(=O)=O)cc2
• 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: 13.2944 ± 0.0006 Å
• b: 9.4754 ± 0.0004 Å
• c: 13.8198 ± 0.0006 Å
• α: 90°
• β: 90.284 ± 0.004°
• γ: 90°
• Cell volume: 1740.86 ± 0.13 ų
• Cell temperature: 100 ± 10 K
• Ambient diffraction temperature: 100 ± 10 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: 0.0412
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No