Information card for entry 4341091

Structure parameters

• Formula: C17 H22 N4 O4 S
• Calculated formula: C17 H22 N4 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].O(/N=C(N)/c1ccccc1)C(=[NH2+])N(C)C
• Title of publication: Zinc(II)-Mediated Nitrile-Amidoxime Coupling Gives New Insights into H(+)-Assisted Generation of 1,2,4-Oxadiazoles.
• Authors of publication: Bolotin, Dmitrii S.; Kulish, Kirill I.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Kukushkin, Vadim Yu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10312 - 10324
• a: 7.87089 ± 0.00019 Å
• b: 18.9689 ± 0.0005 Å
• c: 24.664 ± 0.0007 Å
• α: 90°
• β: 95.09 ± 0.003°
• γ: 90°
• Cell volume: 3667.87 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No