Information card for entry 4516848

Structure parameters

• Formula: C30 H27 N3 O
• Calculated formula: C30 H27 N3 O
• SMILES: O1N(C(N=C1N1CCc2c(C1)cccc2)(c1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 6.4312 ± 0.00013 Å
• b: 22.8417 ± 0.0005 Å
• c: 15.8232 ± 0.0003 Å
• α: 90°
• β: 95.972 ± 0.002°
• γ: 90°
• Cell volume: 2311.81 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No