Information card for entry 4029921

Structure parameters

• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: O1CCN=C1c1ccc(cc1)Cn1ccc2c1cccc2
• 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: 9.594 ± 0.006 Å
• b: 11.315 ± 0.007 Å
• c: 13.443 ± 0.007 Å
• α: 90°
• β: 94.37 ± 0.05°
• γ: 90°
• Cell volume: 1455.1 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1413
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No