Information card for entry 2007906

Structure parameters

• Common name: Methyl 6-Chloro-9-purine-9-acetate
• Chemical name: ethyl 6-chloropurine-9-acetate
• Formula: C9 H9 Cl N4 O2
• Calculated formula: C9 H9 Cl N4 O2
• SMILES: n1cnc2c(c1Cl)ncn2CC(=O)OCC
• Title of publication: 9-(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: 12
• Pages of publication: 1907 - 1909
• a: 5.872 ± 0.002 Å
• b: 10.529 ± 0.002 Å
• c: 19.096 ± 0.005 Å
• α: 105.01 ± 0.02°
• β: 93.85 ± 0.02°
• γ: 105 ± 0.02°
• Cell volume: 1090 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.234
• Weighted residual factors for significantly intense reflections: 0.226
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No