Information card for entry 1505029

Structure parameters

• Formula: C22 H27 N3 O5
• Calculated formula: C22 H27 N3 O5
• SMILES: c1(=O)nc2c(cn1[C@H]1C[C@@H]([C@@H](CO)O1)O)cc(c1ccc(cn1)CCCCCC)o2
• Title of publication: Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.
• Authors of publication: Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 16
• Pages of publication: 3897 - 3905
• a: 6.6883 ± 0.0013 Å
• b: 5.6677 ± 0.0011 Å
• c: 27.611 ± 0.006 Å
• α: 90°
• β: 95.9 ± 0.03°
• γ: 90°
• Cell volume: 1041.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No