Information card for entry 2010010

Structure parameters

• Common name: Ethyl adenin-9-ylacetate
• Chemical name: Ethyl 9-(6-amino-(imidazo[5,4-d]pyrimidine))-acetate
• Formula: C9 H11 N5 O2
• Calculated formula: C9 H11 N5 O2
• SMILES: n1cnc2c(c1N)ncn2CC(=O)OCC
• Title of publication: Ethyl 9-adeninylacetate at 122 K
• Authors of publication: Flensburg, Claus; Egholm, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1480 - 1482
• a: 19.4943 ± 0.0015 Å
• b: 12.2427 ± 0.0007 Å
• c: 8.5428 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.8 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0318
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for significantly intense reflections: 1.114
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No