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Information card for entry 2006438
Preview
| Coordinates | 2006438.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C16 H14 O2 S |
|---|---|
| Calculated formula | C16 H14 O2 S |
| SMILES | S(C1COc2ccc(cc2C1=O)C)c1ccccc1 |
| Title of publication | 6-Methyl-3-phenylthiochroman-4-one and 6-Methoxy-3-phenylthiochroman-4-one: Configurational Preference of the Phenylthio Group at the Third Position due to Remote Substitution |
| Authors of publication | Sriram, D.; Srinivasan, S.; Santhosh, K.C.; Balasubramanian, K.K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 8 |
| Pages of publication | 1073 - 1075 |
| a | 9.28 ± 0.05 Å |
| b | 9.83 ± 0.04 Å |
| c | 15.24 ± 0.1 Å |
| α | 90° |
| β | 93.24 ± 0.1° |
| γ | 90° |
| Cell volume | 1388 ± 13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections | 0.1305 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Goodness-of-fit parameter for all reflections | 1.08 |
| Goodness-of-fit parameter for significantly intense reflections | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
structural data.