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Information card for entry 2243031
Preview
| Coordinates | 2243031.cif |
|---|---|
| Structure factors | 2243031.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(3-Nitrophenyl)-7-phenyl-5-thia-7-azaspiro[2.6]nonan-8-one |
|---|---|
| Formula | C19 H18 N2 O3 S |
| Calculated formula | C19 H18 N2 O3 S |
| SMILES | C1(c2cccc(c2)N(=O)=O)N(C(=O)CC2(CS1)CC2)c1ccccc1 |
| Title of publication | Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thiazepan-4-ones |
| Authors of publication | Yennawar, Hemant P.; Peterson, Samuel D.; Silverberg, Lee J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1270 - 1273 |
| a | 16.993 ± 0.004 Å |
| b | 9.955 ± 0.002 Å |
| c | 21.243 ± 0.005 Å |
| α | 90° |
| β | 99.531 ± 0.004° |
| γ | 90° |
| Cell volume | 3544 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1687 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243031.cif 2243031.hkl |
| 217320 | 2019-07-31 | cif/ hkl/ Adding structures of 2243031, 2243032 via cif-deposit CGI script. |
2243031.cif 2243031.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.