Information card for entry 4029920

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O=C(N)c1ccc(Cn2cccc2)cc1
• Title of publication: Synthesis of 2-Aryl/Heteroaryloxazolines from Nitriles under Metal- and Catalyst-Free Conditions and Evaluation of Their Antioxidant Activities.
• Authors of publication: Garg, Parul; Chaudhary, Shweta; Milton, Marilyn D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8668 - 8677
• a: 12.71 ± 0.02 Å
• b: 5.3452 ± 0.0015 Å
• c: 30.525 ± 0.018 Å
• α: 90°
• β: 95.94 ± 0.02°
• γ: 90°
• Cell volume: 2063 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2047
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No