Information card for entry 7154682

Structure parameters

• Formula: C5 H5 N5 S
• Calculated formula: C5 H5 N5 S
• SMILES: S(c1nccc2n1nnn2)C
• Title of publication: Steering the azido-tetrazole equilibrium of 4-azidopyrimidines via substituent variation - implications for drug design and azide-alkyne cycloadditions.
• Authors of publication: Thomann, A.; Zapp, J.; Hutter, M.; Empting, M.; Hartmann, R. W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 10620 - 10630
• a: 7.5806 ± 0.0003 Å
• b: 14.495 ± 0.0005 Å
• c: 6.3109 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 693.45 ± 0.04 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No