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Information card for entry 1504613
Preview
| Coordinates | 1504613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H16 Cl2 N4 O2 |
|---|---|
| Calculated formula | C8 H16 Cl2 N4 O2 |
| SMILES | [Cl-].O1Cc2c[nH]n[n+]2[C@H]2C[NH2+]C[C@H]12.OC.[Cl-] |
| Title of publication | Intramolecular azide-alkyne cycloaddition for the fast assembly of structurally diverse, tricyclic 1,2,3-triazoles. |
| Authors of publication | Oliva, Ana I.; Christmann, Ute; Font, Daniel; Cuevas, Félix; Ballester, Pablo; Buschmann, Helmut; Torrens, Antoni; Yenes, Susana; Pericàs, Miquel A |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 1617 - 1619 |
| a | 6.779 ± 0.0003 Å |
| b | 6.6026 ± 0.0003 Å |
| c | 13.2443 ± 0.0006 Å |
| α | 90° |
| β | 91.483 ± 0.002° |
| γ | 90° |
| Cell volume | 592.6 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504613.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504613.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504613.cif |
| 42225 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504613 via cif-deposit CGI script. |
1504613.cif |
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Users of the data should acknowledge the original authors of the
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