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Information card for entry 7151701
Preview
| Coordinates | 7151701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C10 H9 N5 O |
|---|---|
| Calculated formula | C10 H9 N5 O |
| SMILES | O(c1ccc(n2nnc(c2N)C#N)cc1)C |
| Title of publication | A fully automated, multistep flow synthesis of 5-amino-4-cyano-1,2,3-triazoles. |
| Authors of publication | Smith, Catherine J.; Nikbin, Nikzad; Ley, Steven V.; Lange, Heiko; Baxendale, Ian R. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1938 - 1947 |
| a | 27.8326 ± 0.0007 Å |
| b | 6.2301 ± 0.0002 Å |
| c | 11.8916 ± 0.0003 Å |
| α | 90° |
| β | 94.99 ± 0.03° |
| γ | 90° |
| Cell volume | 2054.19 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151701.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151701.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151701.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151701.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151701.cif |
| 14997 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151701, 7151702, 7151703, 7151704 via cif-deposit CGI script. |
7151701.cif |
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Users of the data should acknowledge the original authors of the
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