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Information card for entry 1505029
Preview
| Coordinates | 1505029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505029.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505029.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505029.cif |
| 45286 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505029 via cif-deposit CGI script. |
1505029.cif |
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Users of the data should acknowledge the original authors of the
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