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Information card for entry 1545030
Preview
| Coordinates | 1545030.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 Cl N O2 S |
|---|---|
| Calculated formula | C11 H10 Cl N O2 S |
| SMILES | ClCC(OC(=O)c1ccccc1)CSC#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 | 5.6654 ± 0.0015 Å |
| b | 8.296 ± 0.002 Å |
| c | 13.194 ± 0.004 Å |
| α | 83.624 ± 0.018° |
| β | 85.285 ± 0.016° |
| γ | 79.966 ± 0.016° |
| Cell volume | 605.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0412 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1262 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190452 (current) | 2017-01-13 | cif/ Adding structures of 1545030 via cif-deposit CGI script. |
1545030.cif |
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Users of the data should acknowledge the original authors of the
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