Information card for entry 1567671

Structure parameters

• Chemical name: 4-(3-(furan-2-ylmethyl)-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-yl)phenol
• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: N1(Cc2ccccc2OC1c1ccc(cc1)O)Cc1ccco1
• Title of publication: Solvent-free synthesis of a formaldehyde-free benzoxazine monomer: study of its curing acceleration effect for commercial benzoxazine
• Authors of publication: Tavernier, Romain; Granado, Lérys; Tillard, Monique; Van Renterghem, Louis; Métro, Thomas-Xavier; Lamaty, Frédéric; Bonnaud, Leïla; Raquez, Jean-Marie; David, Ghislain; Caillol, Sylvain
• Journal of publication: Polymer Chemistry
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 40
• Pages of publication: 5745 - 5756
• a: 8.9115 ± 0.0006 Å
• b: 18.9555 ± 0.0013 Å
• c: 9.6086 ± 0.0008 Å
• α: 90°
• β: 104.43 ± 0.003°
• γ: 90°
• Cell volume: 1571.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No