Information card for entry 2017298

Structure parameters

• Chemical name: 4-amino-5-cyano-1-(β-D-ribofuranosyl)-7<i>H</i>- pyrrolo[2,3-<i>d</i>]pyrimidine hemihydrate
• Formula: C12 H14 N5 O4.5
• Calculated formula: C12 H14 N5 O4.5
• SMILES: n1cn(c2c(c1N)c(C#N)cn2)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO.O
• Title of publication: A toyocamycin analogue with the sugar moiety in a <i>syn</i> conformation
• Authors of publication: Seela, Frank; Ingale, Sachin A.; Leonard, Peter; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o431 - o434
• a: 9.5382 ± 0.0007 Å
• b: 9.9155 ± 0.0006 Å
• c: 28.2197 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2668.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes