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Information card for entry 1547538
Preview
| Coordinates | 1547538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 N O S |
|---|---|
| Calculated formula | C9 H9 N O S |
| SMILES | S(/C=C\1[C@@H]2C=CC[C@H]1OC2)C#N |
| Title of publication | A Thiocyanopalladation/Carbocyclization Transformation Identified Through Enzymatic Screening: Stereocontrolled Tandem C-SCN and C-C Bond Formation |
| Authors of publication | Malik, Guillaume; Swyka, Robert A.; Tiwari, Virendra K.; Fei, Xiang; Applegate, Gregory A.; Berkowitz, David B. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 5.8614 ± 0.001 Å |
| b | 27.535 ± 0.005 Å |
| c | 5.9676 ± 0.001 Å |
| α | 90° |
| β | 119.351 ± 0.002° |
| γ | 90° |
| Cell volume | 839.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201669 (current) | 2017-10-04 | cif/ Adding structures of 1547538, 1547539 via cif-deposit CGI script. |
1547538.cif |
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Users of the data should acknowledge the original authors of the
structural data.