Information card for entry 4133545

Structure parameters

• Formula: C10 H13 N O S
• Calculated formula: C10 H13 N O S
• SMILES: s1c(C2=NCCCCO2)ccc1C
• Title of publication: The Elusive Seven-Membered Cyclic Imino Ether Tetrahydrooxazepine.
• Authors of publication: Verbraeken, Bart; Hullaert, Jan; van Guyse, Joachim; Van Hecke, Kristof; Winne, Johan; Hoogenboom, Richard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 50
• Pages of publication: 17404 - 17408
• a: 6.45 ± 0.00012 Å
• b: 10.41727 ± 0.00014 Å
• c: 14.8501 ± 0.0002 Å
• α: 90°
• β: 99.2411 ± 0.0017°
• γ: 90°
• Cell volume: 984.85 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0755
• 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