Information card for entry 2005326

Structure parameters

• Chemical name: 4-amino-1-(2-deoxy-β-D-ribofuranosyl)-5,6,7-1H- cyclopentapyridine-2-one
• Formula: C12 H17 N3 O4
• Calculated formula: C12 H17 N3 O4
• SMILES: n1(c(=O)nc(N)c2c1CCC2)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 4-Amino-1-(2-deoxy-β-<small>D</small>-ribofuranosyl)-6,7-dihydro-1<i>H</i>,5<i>H</i>-cyclopentapyrimidine-2-one
• Authors of publication: Neidle, S.; Capaldi, D. C.; Reese, C. B.; Roselt, P. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2332 - 2334
• a: 9.543 ± 0.004 Å
• b: 10.279 ± 0.001 Å
• c: 12.231 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.1103
• Goodness-of-fit parameter for all reflections: 0.969
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No