Information card for entry 7132977

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: C(=O)(Oc1c(ccc(c1)C)C#N)c1ccc(cc1)OC
• Title of publication: Metal- and solvent-free domino reaction of 2-isocyanophenol esters to benzoxazines: long-range 1,5-acyl migration on 1,4-diazabutatriene.
• Authors of publication: Akbari, Alireza; Khosravi, Hormoz; Bauer, Felix; Rominger, Frank; Breit, Bernhard; Balalaie, Saeed
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 41
• Pages of publication: 5451 - 5454
• a: 6.7066 ± 0.0007 Å
• b: 8.7863 ± 0.0009 Å
• c: 12.6844 ± 0.0013 Å
• α: 100.298 ± 0.002°
• β: 96.3058 ± 0.0019°
• γ: 111.389 ± 0.0018°
• Cell volume: 672.14 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No