Information card for entry 4023349

Structure parameters

• Formula: C16 H19 N4 O3 P
• Calculated formula: C16 H19 N4 O3 P
• SMILES: P(=O)(OCC)(OCC)c1ncnc2n(cnc12)Cc1ccccc1
• Title of publication: Synthesis of Novel C6-Phosphonated Purine Nucleosides under Microwave Irradiation by SNAr-Arbuzov Reaction
• Authors of publication: Gui-Rong Qu; Ran Xia; Xi-Ning Yang; Jian-Guo Li; Dong-Chao Wang; Hai-Ming Guo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2416 - 2419
• a: 8.5952 ± 0.001 Å
• b: 21.587 ± 0.003 Å
• c: 9.6507 ± 0.0011 Å
• α: 90°
• β: 100.735 ± 0.001°
• γ: 90°
• Cell volume: 1759.3 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No