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Information card for entry 4027848
Preview
| Coordinates | 4027848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Nucleoside |
|---|---|
| Formula | C21 H19 N3 O3 |
| Calculated formula | C21 H19 N3 O3 |
| SMILES | c12c(cccc2)c(c2cn(nn2)[C@H]2O[C@H]([C@H](O)C2)CO)cc2c1cccc2 |
| Title of publication | Triazolyl Donor/Acceptor Chromophore Decorated Unnatural Nucleosides and Oligonucleotides with Duplex Stability Comparable to That of a Natural Adenine/Thymine Pair |
| Authors of publication | Subhendu Sekhar Bag; Sangita Talukdar; Katsuhiko Matsumoto; Rajen Kundu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 278 - 291 |
| a | 10.054 ± 0.003 Å |
| b | 12.268 ± 0.003 Å |
| c | 14.045 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1732.3 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1127 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
4027848.cif |
| 178457 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78. |
4027848.cif |
| 93889 | 2014-01-20 | cif/ Adding structures of 4027848 via cif-deposit CGI script. |
4027848.cif |
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Users of the data should acknowledge the original authors of the
structural data.