Information card for entry 2003549

Structure parameters

• Chemical name: [3S,4S,5R-(1β,3β,6α,7α,12aβ)]-hexahydro-1-hydroxy-6,6- dimethyl-3,13a:4,8-diepoxy-3H,6H-dioxolano[4,5-f] pyrimido[6,1-c][1,4]oxazonine-10,12(11H,13H)dione
• Formula: C13 H16 N2 O8
• Calculated formula: C13 H16 N2 O8
• SMILES: O=C1NC(=O)N2[C@]3(C1)O[C@@H](O[C@H]3O)[C@H]1O[C@@H]2[C@@H]2OC(O[C@H]12)(C)C
• Title of publication: An Unusual C6-Spiro-Fused Cyclouridine Derivative
• Authors of publication: Groziak, M. P.; Lin, R.; Robinson, P. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1204 - 1207
• a: 7.569 ± 0.001 Å
• b: 9.738 ± 0.002 Å
• c: 9.503 ± 0.001 Å
• α: 90°
• β: 96.32 ± 0.01°
• γ: 90°
• Cell volume: 696.18 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 1.96
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No