Information card for entry 2016723

Structure parameters

• Common name: 7-Deaza-2'-deoxyinosine
• Chemical name: 7-(2-deoxy-β-D-<i>erythro</i>-pentofuranosyl)-3,7-dihydro-4<i>H</i>- pyrrolo[2,3-<i>d</i>]pyrimidin-4-one
• Formula: C11 H13 N3 O4
• Calculated formula: C11 H13 N3 O4
• SMILES: [nH]1cnc2c(c1=O)ccn2[C@@H]1C[C@@H](O)[C@@H](O1)CO
• Title of publication: 7-Deaza-2'-deoxyinosine: a nucleoside showing ambiguous base-pairing properties against the four canonical DNA constituents
• Authors of publication: Seela, Frank; Ming, Xin; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o417 - o419
• a: 19.9633 ± 0.0006 Å
• b: 5.2733 ± 0.0002 Å
• c: 11.239 ± 0.0004 Å
• α: 90°
• β: 106.109 ± 0.002°
• γ: 90°
• Cell volume: 1136.7 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes