Information card for entry 2005816

Structure parameters

• Common name: none
• Chemical name: 2'-oxapropyl-3'-nitro-thymidine
• Formula: C13 H19 N3 O7
• Calculated formula: C13 H19 N3 O7
• SMILES: [C@@H]1([C@H](OCCC)[C@H](N(=O)=O)[C@H](O1)CO)N1C(=O)NC(=O)C(C)=C1
• Title of publication: 2',3'-Dideoxy-3'-nitrothymidine and 2'-Propoxy-3'-nitrothymidine
• Authors of publication: Neidle, S.; Chattopadhyaya, J. P.; Hossain, N.; Papchikhin, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3173 - 3177
• a: 15.746 ± 0.002 Å
• b: 9.373 ± 0.001 Å
• c: 11.304 ± 0.002 Å
• α: 90°
• β: 100.19 ± 0.01°
• γ: 90°
• Cell volume: 1642 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.1748
• Weighted residual factors for significantly intense reflections: 0.1725
• Goodness-of-fit parameter for all reflections: 1.192
• Goodness-of-fit parameter for significantly intense reflections: 1.194
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No