Information card for entry 2015595

Structure parameters

• Chemical name: 4-chloro-7-(2-deoxy-β-D-erythro-pentofuranosyl)- 7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• Formula: C11 H14 Cl N5 O3
• Calculated formula: C11 H14 Cl N5 O3
• SMILES: n1c(N)nc2c(c1N)c(Cl)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
• Title of publication: 2-Amino-7-chloro-2'-deoxytubercidin
• Authors of publication: Seela, Frank; Peng, Xiaohua; Eickmeier, Henning; Reuter, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o593 - o595
• a: 7.637 ± 0.002 Å
• b: 9.4576 ± 0.0017 Å
• c: 17.632 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1333
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes