Information card for entry 2003845

Structure parameters

• Formula: C10 H11 N3 O4
• Calculated formula: C10 H11 N3 O4
• SMILES: N1(C(=O)NC(=O)C=C1)[C@H]1C[C@@H]([C@H](O1)CO)[N]#[C]
• Title of publication: 3'-Isocyano-2',3'-dideoxyuridine (NCddUrd): a Nucleoside Analogue
• Authors of publication: Das, A. K.; Mazumdar, S. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1652 - 1654
• a: 6.169 ± 0.002 Å
• b: 6.894 ± 0.002 Å
• c: 12.797 ± 0.002 Å
• α: 90°
• β: 101.98 ± 0.03°
• γ: 90°
• Cell volume: 532.4 ± 0.3 ų
• Cell temperature: 293 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 significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No