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Information card for entry 4022126
Preview
| Coordinates | 4022126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H25 Cl F N5 O4 |
|---|---|
| Calculated formula | C22 H25 Cl F N5 O4 |
| SMILES | Clc1c2c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1)n(cn2)c1cc(c(F)cc1)C |
| Title of publication | Efficient N-Arylation and N-Alkenylation of the Five DNA/RNA Nucleobases |
| Authors of publication | Mikkel F. Jacobsen; Martin M. Knudsen; Kurt V. Gothelf |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 9183 - 9190 |
| a | 8.8227 ± 0.0009 Å |
| b | 11.4224 ± 0.0008 Å |
| c | 12.8723 ± 0.0013 Å |
| α | 105.919 ± 0.003° |
| β | 94.997 ± 0.003° |
| γ | 107.106 ± 0.004° |
| Cell volume | 1172.26 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0968 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.757 |
| 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. |
4022126.cif |
| 277840 | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4022126.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022126.cif |
| 178399 | 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 4/02/21. |
4022126.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022126.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022126.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. |
4022126.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4022126.cif |
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Users of the data should acknowledge the original authors of the
structural data.