Information card for entry 2241633

Structure parameters

• Chemical name: 9-[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-{[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-methoxy-5-(methoxymethyl)tetrahydrofuran-2-yl]amino}-1<i>H</i>-purin-6(9<i>H</i>)-one
• Formula: C17 H25 N5 O7
• Calculated formula: C17 H25 N5 O7
• SMILES: O=c1[nH]c(nc2c1ncn2[C@@H]1O[C@@H]([C@@H](O)C1)CO)N[C@@H]1O[C@@H]([C@@H](OC)C1)COC
• Title of publication: Crystal structure of a nucleoside model for the interstrand cross-link formed by the reaction of 2'-deoxyguanosine and an abasic site in duplex DNA
• Authors of publication: Catalano, Michael J.; Ruddraraju, Kasi Viswanatharaju; Barnes, Charles L.; Gates, Kent S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 624 - 627
• a: 8.1817 ± 0.0001 Å
• b: 26.4033 ± 0.0005 Å
• c: 8.88 ± 0.0002 Å
• α: 90°
• β: 98.023 ± 0.001°
• γ: 90°
• Cell volume: 1899.52 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes