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Information card for entry 4026520
Preview
| Coordinates | 4026520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H11 Cl N2 O S |
|---|---|
| Calculated formula | C12 H11 Cl N2 O S |
| SMILES | O=c1n(nc(Cl)cc1SC)Cc1ccccc1 |
| Title of publication | Synthesis of Functionalized Pyridazin-3(2H)-ones via Selective Bromine-Magnesium Exchange and Lactam Directed Ortho C-H Magnesiation |
| Authors of publication | Tom Verhelst; Jens Maes; Zuming Liu; Sergey Sergeyev; Bert U. W. Maes |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 6670 - 6677 |
| a | 4.3122 ± 0.0012 Å |
| b | 10.505 ± 0.003 Å |
| c | 27.486 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1245.1 ± 0.6 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| 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. |
4026520.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. |
4026520.cif |
| 178444 | 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 4/02/65. |
4026520.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026520.cif |
| 39310 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026520 via cif-deposit CGI script. |
4026520.cif |
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Users of the data should acknowledge the original authors of the
structural data.