Information card for entry 2013299

Structure parameters

• Formula: C9 H14 N4 O4
• Calculated formula: C9 H14 N4 O4
• SMILES: n1(c(N)nc(=O)c(C)n1)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 5-Methyl-6-aza-2'-deoxyisocytidine
• Authors of publication: Seela, Frank; He, Yang; Eickmeier, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o194 - o196
• a: 8.682 ± 0.002 Å
• b: 7.8835 ± 0.0016 Å
• c: 8.998 ± 0.003 Å
• α: 90°
• β: 118.088 ± 0.018°
• γ: 90°
• Cell volume: 543.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes