Information card for entry 4025877

Structure parameters

• Formula: C11 H11 N7 O S
• Calculated formula: C11 H11 N7 O S
• SMILES: S(=O)(C)C.n1n2nnnc2nc2[nH]c3ccccc3c12
• Title of publication: Selective 15N-Labeling and Analysis of 13C-15N J Couplings as an Effective Tool for Studying the Structure and Azide-Tetrazole Equilibrium in a Series of Tetrazolo[1,5-b][1,2,4]triazines and Tetrazolo[1,5-a]pyrimidines
• Authors of publication: Sergey L. Deev; Zakhar O. Shenkarev; Tatyana S. Shestakova; Oleg N. Chupakhin; Vladimir L. Rusinov; Alexander S. Arseniev
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8487 - 8497
• a: 5.6144 ± 0.0007 Å
• b: 10.0973 ± 0.0013 Å
• c: 11.4889 ± 0.0018 Å
• α: 79.041 ± 0.012°
• β: 80.182 ± 0.012°
• γ: 86.428 ± 0.01°
• Cell volume: 629.77 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No