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Information card for entry 2019736
Preview
| Coordinates | 2019736.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (±)-<i>cis</i>-Ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate |
|---|---|
| Formula | C11 H18 N2 O2 S |
| Calculated formula | C11 H18 N2 O2 S |
| SMILES | N1C(=S)CC[C@H]2CN(CC[C@@H]12)C(=O)OCC.N1C(=S)CC[C@@H]2CN(CC[C@H]12)C(=O)OCC |
| Title of publication | Preparation and structural analysis of (±)-<i>cis</i>-ethyl 2-sulfanylidenedecahydro-1,6-naphthyridine-6-carboxylate and (±)-<i>trans</i>-ethyl 2-oxooctahydro-1<i>H</i>-pyrrolo[3,2-<i>c</i>]pyridine-5-carboxylate |
| Authors of publication | Schwehm, Carolin; Lewis, William; Blake, Alexander J.; Kellam, Barrie; Stocks, Michael J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 15.06714 ± 0.00017 Å |
| b | 8.30759 ± 0.00008 Å |
| c | 19.5481 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2446.87 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019736.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019736.cif |
| 127492 | 2014-11-19 | cif/ hkl/ Adding structures of 2019736, 2019737 via cif-deposit CGI script. |
2019736.cif |
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Users of the data should acknowledge the original authors of the
structural data.