Information card for entry 4025611

Structure parameters

• Formula: C27 H32 Cl N2 O12 P
• Calculated formula: C27 H32 Cl N2 O12 P
• SMILES: [C@H]1([C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(C)(C)O3)O[P@@](=O)(OC[C@@H]2[C@@H]3[C@H]([C@H](N4C(=O)NC(=O)C(=C4)C)O2)OC(C)(C)O3)O1)c1ccc(cc1)Cl
• Title of publication: On the Existence of the Chair Conformation in Six-Membered Ring Phosphates Bearing an Aryl Group Axially Oriented at the C4 Position: Cyclic Nucleotides As Model Compounds for Cyclic Phosph(on)ate and Phosphoramide Prodrugs
• Authors of publication: Leticia Quintero; Mario Sánchez-Vazquez; Silvano Cruz-Gregorio; Fernando Sartillo-Piscil
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5852 - 5859
• a: 10.648 ± 0.003 Å
• b: 10.193 ± 0.004 Å
• c: 13.876 ± 0.003 Å
• α: 90°
• β: 97.8 ± 0.019°
• γ: 90°
• Cell volume: 1492.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1913
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No