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Information card for entry 2018073
Preview
| Coordinates | 2018073.cif |
|---|---|
| Structure factors | 2018073.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-amino-8-(2,3,5-tri-<i>O</i>-benzoyl-β-D-ribofuranosyl)pyrimido[4,5- <i>d</i>]pyrimidine-2,4(3<i>H</i>,8<i>H</i>)-dione methanol monosolvate |
|---|---|
| Formula | C33 H29 N5 O10 |
| Calculated formula | C33 H29 N5 O10 |
| SMILES | O=C(O[C@H]1[C@@H](O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)n1cnc(N)c2C(=O)NC(=O)N=c12)c1ccccc1.OC |
| Title of publication | A novel Janus-type AT nucleoside with benzoyl protecting groups forming a pleated-sheet structure |
| Authors of publication | Pan, Mei-Ying; Wu, Xiao-Hua; Luo, Dai-Bing; Huang, Wen; He, Yang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o175 - o178 |
| a | 8.2526 ± 0.0003 Å |
| b | 11.9486 ± 0.0004 Å |
| c | 32.1865 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3173.81 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.912 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018073.cif 2018073.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. |
2018073.cif 2018073.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. |
2018073.cif 2018073.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018073.cif 2018073.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. | 2018073.cif 2018073.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018073.cif 2018073.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018073.cif 2018073.hkl |
| 20192 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018073 via cif-deposit CGI script. |
2018073.cif |
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Users of the data should acknowledge the original authors of the
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