Information card for entry 1568538

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: c12ccccc1ccc1c2oc(n1)N(C)C
• Title of publication: Hypervalent iodine-promoted twofold oxidative coupling of amines with amides and thioamides: chemoselective pathway to oxazoles and thiazoles.
• Authors of publication: Nan, Jiang; Ren, Xin; Yan, Qiang; Liu, Shilei; Wang, Jing; Ma, Yangmin; Szostak, Michal
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3338 - 3345
• a: 6.401 ± 0.0019 Å
• b: 7.613 ± 0.002 Å
• c: 22.401 ± 0.006 Å
• α: 90°
• β: 92.679 ± 0.01°
• γ: 90°
• Cell volume: 1090.4 ± 0.5 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No