Information card for entry 2011227

Structure parameters

• Common name: 2'-Deoxy-5-methylisocytidine
• Chemical name: 2-amino-1-(2-deoxy-β-D-erythro-pentofuranosyl)-5-methylpyrimidin-4(1H)-one
• Formula: C10 H15 N3 O4
• Calculated formula: C10 H15 N3 O4
• SMILES: n1(c(N)nc(=O)c(C)c1)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 2'-Deoxy-5-methylisocytidine
• Authors of publication: Seela, Frank; He, Yang; Reuter, Hans; Heithoff, Eva-Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 989 - 991
• a: 16.611 ± 0.003 Å
• b: 16.611 ± 0.003 Å
• c: 10.6471 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2544.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes