Information card for entry 7132976

Structure parameters

• Formula: C28 H18 N2 O4
• Calculated formula: C28 H18 N2 O4
• SMILES: c12O/C(C(=Nc2cccc1)C(=O)c1ccccc1)=N\c1c(OC(=O)c2ccccc2)cccc1
• 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: 10.0719 ± 0.0006 Å
• b: 10.5354 ± 0.0007 Å
• c: 10.8948 ± 0.0007 Å
• α: 92.2576 ± 0.0015°
• β: 111.172 ± 0.0014°
• γ: 93.0417 ± 0.0015°
• Cell volume: 1074.38 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No