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Information card for entry 2018010
Preview
| Coordinates | 2018010.cif |
|---|---|
| Structure factors | 2018010.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate |
|---|---|
| Chemical name | 7-(2-deoxy-β-D-<i>erythro</i>-pentofuranosyl)-7<i>H</i>-\ imidazo[1,2-<i>c</i>]pyrrolo[2,3-<i>d</i>]pyrimidine hemihydrate (1,<i>N</i>^6^-etheno-2'-deoxytubercidin hemihydrate |
| Formula | C26 H30 N8 O7 |
| Calculated formula | C26 H30 N8 O7 |
| SMILES | n12cnc3c(c1ncc2)ccn3[C@H]1C[C@H](O)[C@H](O1)CO.O |
| Title of publication | 1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate |
| Authors of publication | Seela, Frank; Ding, Ping; Leonard, Peter; Eickmeier, Henning; Reuter, Hans |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o111 - o114 |
| a | 19.6476 ± 0.0012 Å |
| b | 5.2979 ± 0.0003 Å |
| c | 26.3354 ± 0.0016 Å |
| α | 90° |
| β | 106.865 ± 0.003° |
| γ | 90° |
| Cell volume | 2623.4 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| 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. |
2018010.cif 2018010.hkl |
| 180849 | 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 2/01/80. |
2018010.cif 2018010.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018010.cif 2018010.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018010.cif 2018010.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. | 2018010.cif 2018010.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018010.cif 2018010.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2018010.cif 2018010.hkl |
| 17431 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018010 via cif-deposit CGI script. |
2018010.cif |
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Users of the data should acknowledge the original authors of the
structural data.