Information card for entry 2007858

Structure parameters

• Chemical name: (3S,4S,4aR,10as)-5,10-Diacetyl-3,4,4a,5,6,7,10,10a-octahydro-8-methoxy-6-oxo -2H-pyrano[3,2g]pteridin-3,4-diyl diacetate
• Formula: C17 H22 N4 O8
• Calculated formula: C17 H22 N4 O8
• SMILES: O1C[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]2N(c3c(=O)n(C)c(OC)nc3N[C@@H]12)C(=O)C
• Title of publication: (3<i>S</i>,4<i>S</i>,4a<i>R</i>,10a<i>S</i>)-5-Acetyl-3,4,4a,5,6,7,10,10a-octahydro-8-methoxy-7-methyl-6-oxo-2<i>H</i>-pyrano[3,2-<i>g</i>]pteridine-3,4-diyl Diacetate
• Authors of publication: Low, John N.; Ferguson, George; López M. Dolores; Quijano M. Luisa; Sánchez, Adolfo; Nogueras, Manuel; Cobo, Justo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: IUC9800060
• a: 9.9115 ± 0.0013 Å
• b: 12.4531 ± 0.0013 Å
• c: 16.053 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1981.4 ± 0.5 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: 0.095
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No