Information card for entry 1546307

Structure parameters

• Formula: C18 H13 N3 O
• Calculated formula: C18 H13 N3 O
• SMILES: o1c(nc(n2nccc2)c1c1ccccc1)c1ccccc1
• Title of publication: Base-Mediated Cascade Substitution-Cyclization of 2H-Azirines: Access to Highly Substituted Oxazoles.
• Authors of publication: Duan, Xiyan; Yang, Kun; Lu, Jun; Kong, Xianglei; Liu, Ning; Ma, Junying
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3370 - 3373
• a: 5.332 ± 0.003 Å
• b: 19.341 ± 0.009 Å
• c: 14.278 ± 0.007 Å
• α: 90°
• β: 93.816 ± 0.009°
• γ: 90°
• Cell volume: 1469.2 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0691
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No