Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555929
Preview
| Coordinates | 1555929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 N4 O3 S |
|---|---|
| Calculated formula | C17 H16 N4 O3 S |
| SMILES | c1(ccccc1)S(=O)(=O)N1C=C(c2ccccc2)OC(C1)CN=N#N |
| Title of publication | Transition Metal-Free Cascade Cyclization of Epoxy-Ynamides: To Go for 1,3-Oxazines or 1,4-Oxazines? |
| Authors of publication | Siva Kumari, A. Leela; Siva Reddy, Alla; Swamy, K. C. Kumara |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 5752 - 5755 |
| a | 8.75 ± 0.0007 Å |
| b | 15.7853 ± 0.0017 Å |
| c | 24.961 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3447.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.1546 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.1831 |
| Weighted residual factors for all reflections included in the refinement | 0.2145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239251 (current) | 2019-11-24 | cif/ Adding structures of 1555926, 1555927, 1555928, 1555929, 1555930 via cif-deposit CGI script. |
1555929.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.