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Information card for entry 2018630
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| Coordinates | 2018630.cif |
|---|---|
| Structure factors | 2018630.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 5-Ethynyl-2'-deoxycytidine |
|---|---|
| Chemical name | 4-Amino-1-(2-deoxy-β-<i>D</i>-<i>erythro</i>-pentofuranosyl)-5- ethynylpyrimidin-2(1<i>H</i>)-one |
| Formula | C11 H13 N3 O4 |
| Calculated formula | C11 H13 N3 O4 |
| SMILES | n1(c(=O)nc(N)c(C#C)c1)[C@H]1C[C@H](O)[C@@H](CO)O1 |
| Title of publication | 5-Ethynyl-2'-deoxycytidine: a DNA building block with a `clickable' side chain |
| Authors of publication | Seela, Frank; Mei, Hui; Xiong, Hai; Budow, Simone; Eickmeier, Henning; Reuter, Hans |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o395 - o398 |
| a | 7.8754 ± 0.0006 Å |
| b | 8.1504 ± 0.0006 Å |
| c | 10.0893 ± 0.0007 Å |
| α | 108.637 ± 0.003° |
| β | 96.327 ± 0.003° |
| γ | 104.562 ± 0.003° |
| Cell volume | 580.98 ± 0.08 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018630.cif 2018630.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018630.cif 2018630.hkl |
| 180855 | 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 2/01/86. |
2018630.cif 2018630.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. |
2018630.cif 2018630.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018630.cif 2018630.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018630.cif 2018630.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018630.cif 2018630.hkl |
| 69751 | 2012-12-21 | cif/ Adding structures of 2018630 via cif-deposit CGI script. |
2018630.cif |
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Users of the data should acknowledge the original authors of the
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