Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031517
Preview
| Coordinates | 4031517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 N2 O4 |
|---|---|
| Calculated formula | C20 H22 N2 O4 |
| SMILES | O=C1N(c2c([C@H]1CCNC=O)ccc(OC)c2)Cc1ccc(OC)cc1 |
| Title of publication | Fates of imine intermediates in radical cyclizations ofN-sulfonylindoles and ene-sulfonamides |
| Authors of publication | Zhang, Hanmo; Hay, E. Ben; Geib, Stephen J.; Curran, Dennis P. |
| Journal of publication | Beilstein Journal of Organic Chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 1649 |
| a | 12.2554 ± 0.0003 Å |
| b | 4.962 ± 0.0001 Å |
| c | 15.2826 ± 0.0003 Å |
| α | 90° |
| β | 109.783 ± 0.001° |
| γ | 90° |
| Cell volume | 874.51 ± 0.03 Å3 |
| Cell temperature | 104 ± 2 K |
| Ambient diffraction temperature | 104 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 157541 (current) | 2015-09-18 | cif/ Adding structures of 4031517 via cif-deposit CGI script. |
4031517.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.