Information card for entry 7213027

Structure parameters

• Chemical name: 3-methyl-6-(2-chloroethyl)-8-(2-deoxy-beta-D-ribofuranosyl)-1,2,4,- triazolo[1,5-c]pyrimidin-5-one
• Formula: C13 H17 Cl N4 O4
• Calculated formula: C13 H17 Cl N4 O4
• SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)n2nc(C)nc2c(CCCl)c1
• Title of publication: A Dimroth rearrangement of pyrimidine nucleosides
• Authors of publication: Loakes, David; Brown, Daniel M.; Salisbury, Stephen A.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 1333
• a: 4.911 ± 0.004 Å
• b: 16.391 ± 0.005 Å
• c: 9.146 ± 0.003 Å
• α: 90°
• β: 97.44 ± 0.04°
• γ: 90°
• Cell volume: 730 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.0966
• Goodness-of-fit parameter for all reflections: 0.937
• Goodness-of-fit parameter for significantly intense reflections: 0.934
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No