Information card for entry 7105918

Structure parameters

• Common name: 9-propargylguanine
• Formula: C8 H7 N5 O
• Calculated formula: C8 H7 N5 O
• SMILES: c1([nH]c(=O)c2c(n1)n(cn2)CC#C)N
• Title of publication: Characterization of an unprecedented organomercury adduct via Hg(II)-mediated cyclization of N9-propargylguanine
• Authors of publication: N. Nagapradeep; Sandeep Verma
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1755
• a: 4.011 ± 0.002 Å
• b: 11.194 ± 0.006 Å
• c: 19.934 ± 0.01 Å
• α: 90°
• β: 92.72 ± 0.02°
• γ: 90°
• Cell volume: 894 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No