Information card for entry 2018010

Structure parameters

• Common name: 1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate
• Chemical name: 7-(2-deoxy-β-D-<i>erythro</i>-pentofuranosyl)-7<i>H</i>-\ imidazo[1,2-<i>c</i>]pyrrolo[2,3-<i>d</i>]pyrimidine hemihydrate (1,<i>N</i>^6^-etheno-2'-deoxytubercidin hemihydrate
• Formula: C26 H30 N8 O7
• Calculated formula: C26 H30 N8 O7
• SMILES: n12cnc3c(c1ncc2)ccn3[C@H]1C[C@H](O)[C@H](O1)CO.O
• Title of publication: 1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate
• Authors of publication: Seela, Frank; Ding, Ping; Leonard, Peter; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o111 - o114
• a: 19.6476 ± 0.0012 Å
• b: 5.2979 ± 0.0003 Å
• c: 26.3354 ± 0.0016 Å
• α: 90°
• β: 106.865 ± 0.003°
• γ: 90°
• Cell volume: 2623.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes