Information card for entry 7247852

Structure parameters

• 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: 7.9501 ± 0.0004 Å
• b: 9.2801 ± 0.0006 Å
• c: 13.4663 ± 0.0008 Å
• α: 71.289 ± 0.002°
• β: 83.005 ± 0.002°
• γ: 81.107 ± 0.002°
• Cell volume: 926.92 ± 0.09 ų
• Cell temperature: 343 K
• Ambient diffraction temperature: 343 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: 0.1485
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2818
• Weighted residual factors for all reflections included in the refinement: 0.3861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No