Information card for entry 7158078

Structure parameters

• Formula: C33 H26 N2 O9 S
• Calculated formula: C33 H26 N2 O9 S
• SMILES: s1c(C)c2C(=O)NC(=O)N(c2c1)[C@@H]1O[C@@H]([C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1
• Title of publication: Cytidine Deaminase Can Deaminate Fused Pyrimidine Ribonucleosides
• Authors of publication: Ludford III, Paul T; Li, Yao; Yang, Shenghua; Tor, Yitzhak
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2021
• a: 5.4048 ± 0.0001 Å
• b: 13.6367 ± 0.0004 Å
• c: 20.6903 ± 0.0006 Å
• α: 71.195 ± 0.001°
• β: 85.372 ± 0.001°
• γ: 85.751 ± 0.001°
• Cell volume: 1436.97 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No