Information card for entry 2006094

Structure parameters

• Chemical name: N-9-(Carboxymethyl)-2,6-diazidopurine methyl ester
• Formula: C8 H6 N10 O2
• Calculated formula: C8 H6 N10 O2
• SMILES: n1c(nc2c(c1N=N#N)ncn2CC(=O)OC)N=N#N
• Title of publication: 2,6-Diazido-9-(carboxymethyl)purine Methyl Ester
• Authors of publication: Sood, Geeta; Schwalbe, Carl H.; Fraser, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 608 - 610
• a: 12.761 ± 0.002 Å
• b: 12.1276 ± 0.0013 Å
• c: 7.9969 ± 0.0009 Å
• α: 90°
• β: 102.907 ± 0.01°
• γ: 90°
• Cell volume: 1206.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections: 0.1961
• Weighted residual factors for significantly intense reflections: 0.1646
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No