Information card for entry 4035059

Structure parameters

• Formula: C16 H13 N3 O4 S
• Calculated formula: C16 H13 N3 O4 S
• SMILES: S1(=O)(=O)c2c(N3C(=NCC3)c3ccccc13)ncc(c2)C(=O)OC
• Title of publication: Rare Medium-Sized Rings Prepared via Hydrolytic Imidazoline Ring Expansion (HIRE).
• Authors of publication: Osipyan, Angelina; Sapegin, Alexander; Novikov, Alexander S.; Krasavin, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9707 - 9717
• a: 8.0862 ± 0.0003 Å
• b: 13.6933 ± 0.0005 Å
• c: 13.547 ± 0.0004 Å
• α: 90°
• β: 96.885 ± 0.003°
• γ: 90°
• Cell volume: 1489.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No