Information card for entry 2007625

Structure parameters

• Chemical name: 6-Chloro-7-(carboxymethyl)purine Ethyl Ester
• Formula: C9 H9 Cl N4 O2
• Calculated formula: C9 H9 Cl N4 O2
• SMILES: n1cnc2c(c1Cl)n(cn2)CC(=O)OCC
• Title of publication: 7-(Carboxymethyl)-6-chloropurine Ethyl 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: 9
• Pages of publication: 1316 - 1318
• a: 7.7244 ± 0.0006 Å
• b: 9.9912 ± 0.0014 Å
• c: 13.82 ± 0.003 Å
• α: 90°
• β: 91.006 ± 0.011°
• γ: 90°
• Cell volume: 1066.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.038
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No