Information card for entry 2007236

Structure parameters

• Chemical name: 6-Amino-9-(carboxymethyl)-2-methoxypurine Methyl Ester
• Formula: C9 H11 N5 O3
• Calculated formula: C9 H11 N5 O3
• SMILES: n1c(nc2c(c1N)ncn2CC(=O)OC)OC
• Title of publication: 6-Amino-9-(carboxymethyl)-2-methoxypurine Methyl Ester
• Authors of publication: Sood, Geeta; Schwalbe, Carl H.; Fraser, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 659 - 661
• a: 11.085 ± 0.003 Å
• b: 7.7168 ± 0.0006 Å
• c: 13.006 ± 0.002 Å
• α: 90°
• β: 99.97 ± 0.02°
• γ: 90°
• Cell volume: 1095.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.1
• Goodness-of-fit parameter for all reflections: 1.381
• Goodness-of-fit parameter for significantly intense reflections: 1.408
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No