Information card for entry 4032155

Structure parameters

• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: c1ccccc1C(/C=N/O)=N/N=C/c1ccc(cc1)C
• Title of publication: Alternative Route Toward Nitrones: Experimental and Theoretical Findings.
• Authors of publication: Safin, Damir A.; Mitoraj, Mariusz P.; Babashkina, Maria G.; Kubisiak, Piotr; Robeyns, Koen; Filinchuk, Yaroslav
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1666 - 1675
• a: 13.9058 ± 0.0009 Å
• b: 15.9471 ± 0.0007 Å
• c: 14.5652 ± 0.0012 Å
• α: 90°
• β: 115.575 ± 0.009°
• γ: 90°
• Cell volume: 2913.5 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No