Information card for entry 7055103

Structure parameters

• Formula: C22 H21 N3 O
• Calculated formula: C22 H21 N3 O
• SMILES: O=C(/N=C(/N(c1ccccc1)c1ccccc1)c1ccccc1)N(C)C
• Title of publication: Zinc(ii)-mediated generation of 5-amino substituted 2,3-dihydro-1,2,4-oxadiazoles and their further ZnII-catalyzed and O2-involving transformations
• Authors of publication: Smirnov, Andrey S.; Yandanova, Ekaterina S.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Avdontceva, Margarita S.; Zolotarev, Andrey A.; Kukushkin, Vadim Yu.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9330
• a: 9.1527 ± 0.0008 Å
• b: 10.0852 ± 0.0007 Å
• c: 10.4387 ± 0.0009 Å
• α: 90°
• β: 110.242 ± 0.01°
• γ: 90°
• Cell volume: 904.05 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.02 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No