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Information card for entry 4023178
Preview
| Coordinates | 4023178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H15 N O6 |
|---|---|
| Calculated formula | C12 H15 N O6 |
| SMILES | O[C@@H]1[C@H](O[C@@H](OCc2ccccc2N(=O)=O)C1)CO |
| Title of publication | Photochemical Generation of Oligodeoxynucleotide Containing a C4'-Oxidized Abasic Site and Its Efficient Amine Modification: Dependence on Structure and Microenvironment |
| Authors of publication | Kazuteru Usui; Mariko Aso; Mitsuhiro Fukuda; Hiroshi Suemune |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 241 - 248 |
| a | 5.214 ± 0.003 Å |
| b | 6.055 ± 0.003 Å |
| c | 19.48 ± 0.01 Å |
| α | 90° |
| β | 93.31 ± 0.02° |
| γ | 90° |
| Cell volume | 614 ± 0.5 Å3 |
| Cell temperature | 123.1 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 significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023178.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4023178.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023178.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023178.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023178.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023178.cif |
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Users of the data should acknowledge the original authors of the
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