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Information card for entry 4023782
Preview
| Coordinates | 4023782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N3 O S |
|---|---|
| Calculated formula | C16 H17 N3 O S |
| SMILES | S(C(c1c(N)ncc(c1)C#N)c1ccc(OC)cc1)CC |
| Title of publication | Temperature-Controlled Synthesis of Substituted Pyridine Derivatives via the [5C + 1N] Annulation of 1,1-Bisalkylthio-1,4-pentanedienes and Ammonium Acetate |
| Authors of publication | Jianglei Hu; Qian Zhang; Hongjuan Yuan; Qun Liu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 8132 - 8132 |
| a | 10.597 ± 0.002 Å |
| b | 12.793 ± 0.003 Å |
| c | 13.519 ± 0.003 Å |
| α | 63.73 ± 0.03° |
| β | 80.57 ± 0.03° |
| γ | 77.57 ± 0.03° |
| Cell volume | 1600 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1371 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178416 (current) | 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 4/02/37. |
4023782.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023782.cif |
| 54478 | 2012-04-26 | smi/4 Adding SMILES with chiral marks removed in non-chiral groups. |
4023782.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023782.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. |
4023782.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023782.cif |
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Users of the data should acknowledge the original authors of the
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