Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118047
Preview
| Coordinates | 7118047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 N3 S |
|---|---|
| Calculated formula | C18 H15 N3 S |
| Title of publication | Diversity-oriented heterocyclic synthesis using divergent reactivity of N-substituted iso(thio)cyanates. |
| Authors of publication | Vincent-Rocan, Jean-François; Derasp, Joshua S.; Beauchemin, André M |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 91 |
| Pages of publication | 16405 - 16408 |
| a | 9.3536 ± 0.0002 Å |
| b | 17.701 ± 0.0004 Å |
| c | 9.8752 ± 0.0002 Å |
| α | 90° |
| β | 111.505 ± 0.0012° |
| γ | 90° |
| Cell volume | 1521.2 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170150 (current) | 2015-11-07 | cif/ Adding structures of 7118047 via cif-deposit CGI script. |
7118047.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.