Information card for entry 1549874

Structure parameters

• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: O1C(=NCC1)C12C3C4C1C1C2C3C41C(=O)OC
• Title of publication: Poly(2-oxazoline)s with pendant cubane groups
• Authors of publication: Glassner, Mathias; Verbraeken, Bart; Jerca, Valentin Victor; Van Hecke, Kristof; Tsanaktsidis, John; Hoogenboom, Richard
• Journal of publication: Polymer Chemistry
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 39
• Pages of publication: 4840
• a: 5.8314 ± 0.0004 Å
• b: 9.95 ± 0.0006 Å
• c: 10.2599 ± 0.0006 Å
• α: 71.126 ± 0.006°
• β: 76.243 ± 0.006°
• γ: 77.203 ± 0.006°
• Cell volume: 540.33 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.2046
• 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