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Information card for entry 1520573
Preview
| Coordinates | 1520573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-dimethyl-2-phenyl-4-(thiophen-2-yl)pyridine |
|---|---|
| Formula | C17 H15 N S |
| Calculated formula | C17 H15 N S |
| SMILES | s1c(c2c(c(ncc2C)c2ccccc2)C)ccc1 |
| Title of publication | Modular Synthesis of Highly Substituted Pyridines via Enolate α-Alkenylation. |
| Authors of publication | Hardegger, Leo A.; Habegger, Jacqueline; Donohoe, Timothy J. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3222 - 3225 |
| a | 6.1669 ± 0.0002 Å |
| b | 12.182 ± 0.0003 Å |
| c | 17.8605 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1341.77 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.0368 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for all reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9323 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520573.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520573.cif |
| 140255 | 2015-07-05 | cif/ Updating files of 1520573, 1520574 Original log message: Adding full bibliography for 1520573--1520574.cif. |
1520573.cif |
| 139364 | 2015-06-19 | cif/ Adding structures of 1520573, 1520574 via cif-deposit CGI script. |
1520573.cif |
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Users of the data should acknowledge the original authors of the
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