Information card for entry 2220770

Structure parameters

• Chemical name: 2-({3-[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-Hydroxy-5-hydroxymethyl-2,3,4,5- tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1- yl}methyl)isoindoline-1,3-dione
• Formula: C19 H19 N3 O7
• Calculated formula: C19 H19 N3 O7
• SMILES: OC[C@H]1O[C@@H](N2C=C(C)C(=O)N(C2=O)CN2C(=O)c3ccccc3C2=O)C[C@@H]1O
• Title of publication: 2-({3-[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-Hydroxy-5-hydroxymethyl-2,3,4,5-tetrahydrofuran-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)isoindoline-1,3-dione
• Authors of publication: Bartholomä, Mark Daniel; Ouellette, Wayne; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o432 - o433
• a: 4.9334 ± 0.0004 Å
• b: 11.6287 ± 0.0009 Å
• c: 15.3208 ± 0.0012 Å
• α: 90°
• β: 91.43 ± 0.002°
• γ: 90°
• Cell volume: 878.67 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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 all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes