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Information card for entry 2019722
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| Coordinates | 2019722.cif |
|---|---|
| Structure factors | 2019722.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Amino-5-cyclopropyl-7-(2-deoxy-β-<i>D</i>-<i>erythro</i>-pentofuranosyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine |
|---|---|
| Formula | C14 H18 N4 O3 |
| Calculated formula | C14 H18 N4 O3 |
| SMILES | n1cnc2c(c1N)c(cn2[C@H]1C[C@H](O)[C@H](O1)CO)C1CC1 |
| Title of publication | 7-Cyclopropyl-2'-deoxytubercidin: a carbocyclic side-chain derivative of 7-deaza-2'-deoxyadenosine |
| Authors of publication | Yang, Haozhe; Budow-Busse, Simone; Eickmeier, Henning; Reuter, Hans; Seela, Frank |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 5.0104 ± 0.0003 Å |
| b | 13.0418 ± 0.0007 Å |
| c | 20.861 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1363.15 ± 0.12 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019722.cif 2019722.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019722.cif 2019722.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019722.cif 2019722.hkl |
| 126571 | 2014-11-07 | cif/ hkl/ Adding structures of 2019722 via cif-deposit CGI script. |
2019722.cif 2019722.hkl |
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