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Information card for entry 2018463
Preview
| Coordinates | 2018463.cif |
|---|---|
| Structure factors | 2018463.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-amino-1-(2-deoxy-β-D-<i>erythro</i>- pentofuranosyl)-5-[6-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)hex-1- ynyl]pyrimidin-2(1<i>H</i>)-one |
|---|---|
| Formula | C24 H28 N6 O4 |
| Calculated formula | C24 H28 N6 O4 |
| SMILES | n1(c(=O)nc(N)c(c1)C#CCCCCc1nnn(c1)Cc1ccccc1)[C@H]1C[C@H](O)[C@H](O1)CO |
| Title of publication | A 2'-deoxycytidine long-linker click adduct forming two conformers in the asymmetric unit |
| Authors of publication | Seela, Frank; Xiong, Hai; Budow, Simone; Eickmeier, Henning; Reuter, Hans |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o174 - o178 |
| a | 12.525 ± 0.006 Å |
| b | 15.051 ± 0.007 Å |
| c | 12.719 ± 0.006 Å |
| α | 90° |
| β | 106.241 ± 0.01° |
| γ | 90° |
| Cell volume | 2302 ± 1.9 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 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. |
2018463.cif 2018463.hkl |
| 180853 | 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 2/01/84. |
2018463.cif 2018463.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. |
2018463.cif 2018463.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018463.cif 2018463.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. | 2018463.cif 2018463.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018463.cif 2018463.hkl |
| 55666 | 2012-05-05 | cif/ Adding structures of 2018463 via cif-deposit CGI script. |
2018463.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.