Information card for entry 7159813

Structure parameters

• Chemical name: Ethyl 2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-phenyl-2H-azirine-2-carboxylate
• Formula: C17 H14 N4 O2
• Calculated formula: C17 H14 N4 O2
• SMILES: O=C(OCC)C1(n2nnc3ccccc23)N=C1c1ccccc1
• Title of publication: Synthesis of 2,2-difunctionalized 2<i>H</i>-azirines <i>via</i> I₂-mediated annulation of enamines.
• Authors of publication: Lu, Qing; He, Yanmin; Chang, Junbiao; Yu, Wenquan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 11
• Pages of publication: 2292 - 2299
• a: 9.5735 ± 0.0006 Å
• b: 9.5741 ± 0.0007 Å
• c: 10.0303 ± 0.0008 Å
• α: 113.649 ± 0.008°
• β: 108.152 ± 0.006°
• γ: 94.284 ± 0.006°
• Cell volume: 778.9 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No