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Information card for entry 1545031
Preview
| Coordinates | 1545031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 N O2 S |
|---|---|
| Calculated formula | C17 H15 N O2 S |
| SMILES | S(C(c1ccccc1)COC(=O)c1ccc(cc1)C)C#N |
| Title of publication | Organocatalytic Regioselective Concomitant Thiocyanation and Acylation of Oxiranes Using Aroyl Isothiocyanates. |
| Authors of publication | Modi, Anju; Ali, Wajid; Patel, Bhisma K. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| a | 8.2271 ± 0.0002 Å |
| b | 10.0704 ± 0.0002 Å |
| c | 19.1028 ± 0.0005 Å |
| α | 90° |
| β | 98.364 ± 0.001° |
| γ | 90° |
| Cell volume | 1565.84 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0695 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1609 |
| Weighted residual factors for all reflections included in the refinement | 0.1722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190453 (current) | 2017-01-13 | cif/ Adding structures of 1545031 via cif-deposit CGI script. |
1545031.cif |
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Users of the data should acknowledge the original authors of the
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