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Information card for entry 7151805
Preview
| Coordinates | 7151805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C7 H6 Cl N5 |
|---|---|
| Calculated formula | C7 H6 Cl N5 |
| SMILES | Clc1c(n2c(nnn2)N)cccc1 |
| Title of publication | Tandem regioselective synthesis of tetrazoles and related heterocycles using iodine. |
| Authors of publication | Yella, Ramesh; Khatun, Nilufa; Rout, Saroj Kumar; Patel, Bhisma K. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 3235 - 3245 |
| a | 10.7905 ± 0.0004 Å |
| b | 7.483 ± 0.0003 Å |
| c | 11.7242 ± 0.0004 Å |
| α | 90° |
| β | 108.708 ± 0.002° |
| γ | 90° |
| Cell volume | 896.66 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0726 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1932 |
| Weighted residual factors for all reflections included in the refinement | 0.2112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 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. |
7151805.cif |
| 180304 | 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 7/15/18. |
7151805.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151805.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151805.cif |
| 21272 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151804, 7151805, 7151806, 7151807, 7151808 via cif-deposit CGI script. |
7151805.cif |
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Users of the data should acknowledge the original authors of the
structural data.