Information card for entry 4516851

Structure parameters

• Formula: C14 H13 N O
• Calculated formula: C14 H13 N O
• SMILES: O=N(=C(c1ccccc1)c1ccccc1)C
• Title of publication: Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles.
• Authors of publication: Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1380 - 1391
• a: 12.1035 ± 0.0006 Å
• b: 7.5373 ± 0.0003 Å
• c: 24.9505 ± 0.0014 Å
• α: 90°
• β: 102.083 ± 0.005°
• γ: 90°
• Cell volume: 2225.75 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No