Information card for entry 2003990

Structure parameters

• Chemical name: (3R,4R,4aS,10aR)-5-acetyl-3,4,4a,5,6,7,10,10a-octahydro-8-methoxy-7-methyl-6- oxo-2H-pyrano[3,2-g]pteridin-3,4-diyl diacetate
• Formula: C17 H22 N4 O8
• Calculated formula: C17 H22 N4 O8
• SMILES: COc1nc2N[C@@H]3OC[C@H]([C@@H]([C@@H]3N(c2c(=O)n1C)C(=O)C)OC(=O)C)OC(=O)C
• Title of publication: A Triacetyl Derivation of a Pyrano[3,2-<i>g</i>]pteridine
• Authors of publication: Low, J. N.; Cadoret, E.; Ferguson, G.; López, M. D.; Quijano, M. L.; Sánchez, A.; Nogueras, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2141 - 2143
• a: 9.9075 ± 0.0007 Å
• b: 12.4566 ± 0.0013 Å
• c: 16.047 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1980.4 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.082
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No