Information card for entry 2008239

Structure parameters

• Chemical name: 1-(4-hydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-5-methoxymethyl- 4-dimethylamino-(1H)-pyrimidin-2-one
• Formula: C13 H21 N3 O5
• Calculated formula: C13 H21 N3 O5
• SMILES: n1(c(=O)nc(N(C)C)c(COC)c1)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: <i>N</i>,<i>N</i>-Dimethyl-5-methoxymethyl-2'-deoxycytidine
• Authors of publication: Audette, Gerald F.; Zoghaib, Wajdi M.; Gupta, Sagar V.; Quail, J. Wilson; Delbaere, Louis T. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 427 - 430
• a: 4.906 ± 0.003 Å
• b: 14.838 ± 0.005 Å
• c: 19.488 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1418.6 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No