Information card for entry 2104143

Structure parameters

• Common name: Thymidine
• Formula: C10 H14 N2 O5
• Calculated formula: C10 H14 N2 O5
• SMILES: C1(=O)N([C@H]2C[C@@H]([C@H](O2)CO)O)C=C(C(=O)N1)C
• Title of publication: Comparative experimental electron density and electron localization function study of thymidine based on 20K X-ray diffraction data
• Authors of publication: Hübschle, Christian B.; Dittrich, Birger; Grabowsky, Simon; Messerschmidt, Marc; Luger, Peter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: 363 - 374
• a: 4.8462 ± 0.0019 Å
• b: 13.901 ± 0.006 Å
• c: 16.316 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.2 ± 0.8 ų
• Cell temperature: 20 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: 0.019
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No