Information card for entry 2004107

Structure parameters

• Chemical name: 9-(carboxymethyl)-2,6-dichloropurine ethyl ester
• Formula: C9 H8 Cl2 N4 O2
• Calculated formula: C9 H8 Cl2 N4 O2
• SMILES: n1c(Cl)nc2c(c1Cl)ncn2CC(=O)OCC
• Title of publication: 9-(Carboxymethyl)-2,6-dichloropurine Ethyl Ester. An Intermediate for Peptidic Nucleic Acid Synthesis
• Authors of publication: Chan, D. M. C.; Schwalbe, C. H.; Sood, G.; Fraser, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2383 - 2386
• a: 25.585 ± 0.0014 Å
• b: 11.841 ± 0.002 Å
• c: 8.012 ± 0.003 Å
• α: 90°
• β: 104.03 ± 0.02°
• γ: 90°
• Cell volume: 2354.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No