Information card for entry 7247850

Structure parameters

• Chemical name: 1,3-benozoxazine
• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: Oc1c(C2Oc3c(CN2Cc2occc2)cccc3OC)cccc1OC
• Title of publication: The mechanochemical synthesis of environmentally benign fully biobased 4th generation benzoxazines and their polymers: mechanistic insights into the catalytic activity of latent catalysts
• Authors of publication: Duhan, Vaishaly; Yadav, Shivani; Len, Christophe; Lochab, Bimlesh
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 483 - 497
• a: 7.9414 ± 0.0006 Å
• b: 9.2292 ± 0.0007 Å
• c: 13.4539 ± 0.0011 Å
• α: 71.148 ± 0.003°
• β: 82.961 ± 0.003°
• γ: 81.232 ± 0.003°
• Cell volume: 919.44 ± 0.13 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289.27 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: 0.0614
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No