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Information card for entry 2232464
Preview
| Coordinates | 2232464.cif |
|---|---|
| Structure factors | 2232464.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4- tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl acetate |
|---|---|
| Formula | C14 H16 N2 O8 |
| Calculated formula | C14 H16 N2 O8 |
| SMILES | O([C@H]1C[C@@H](O[C@@H]1COC(=O)C)N1C(=O)NC(=O)C(=C1)C=O)C(=O)C |
| Title of publication | [(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl acetate |
| Authors of publication | Jia, Xue-Fei; Liu, Nan; Fang, Liang-Liang; Zhang, Xin-Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2951 - o2952 |
| a | 15.5268 ± 0.0018 Å |
| b | 29.977 ± 0.004 Å |
| c | 6.6207 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3081.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232464.cif 2232464.hkl |
| 181246 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232464.cif 2232464.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232464.cif 2232464.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232464.cif 2232464.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. | 2232464.cif 2232464.hkl |
| 86328 | 2013-06-13 | smi/2 Adding SMILES with checked/fixed bracketed nitrogen. |
2232464.cif 2232464.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232464.cif 2232464.hkl |
| 31126 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232464 via cif-deposit CGI script. |
2232464.cif |
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Users of the data should acknowledge the original authors of the
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