Information card for entry 7154684

Structure parameters

• Formula: C4 H3 N5 O
• Calculated formula: C4 H3 N5 O
• SMILES: c1(=O)[nH]ccc2n1nnn2
• 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: 13.1418 ± 0.001 Å
• b: 5.9625 ± 0.0005 Å
• c: 6.768 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 530.33 ± 0.08 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No