Information card for entry 4031962

Structure parameters

• Formula: C17 H16 N2 O6
• Calculated formula: C17 H16 N2 O6
• SMILES: C([C@@H]1[C@H](C[C@H](N2C(=O)NC(=O)C(=C2)c2cc3ccccc3o2)O1)O)O
• Title of publication: Water-Soluble Pd-Imidate Complexes: Broadly Applicable Catalysts for the Synthesis of Chemically Modified Nucleosides via Pd-Catalyzed Cross-Coupling.
• Authors of publication: Gayakhe, Vijay; Ardhapure, Ajaykumar; Kapdi, Anant R.; Sanghvi, Yogesh S.; Serrano, Jose Luis; García, Luis; Pérez, Jose; García, Joaquím; Sánchez, Gregorio; Fischer, Christian; Schulzke, Carola
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2713 - 2729
• a: 10.59 ± 0.002 Å
• b: 6.6123 ± 0.0013 Å
• c: 10.786 ± 0.002 Å
• α: 90°
• β: 95.25 ± 0.03°
• γ: 90°
• Cell volume: 752.1 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No