Information card for entry 4032321

Structure parameters

• Formula: C11 H13 N3 O
• Calculated formula: C11 H13 N3 O
• SMILES: O=N1=CC(=NNC1(C)C)c1ccccc1
• 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: 5.9648 ± 0.0003 Å
• b: 34.2029 ± 0.0015 Å
• c: 10.1737 ± 0.0006 Å
• α: 90°
• β: 91.052 ± 0.005°
• γ: 90°
• Cell volume: 2075.22 ± 0.18 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No