Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4133036
Preview
| Coordinates | 4133036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H29 N O2 |
|---|---|
| Calculated formula | C21 H29 N O2 |
| SMILES | O=C1N(C(=O)[C@@]2(C(CC)(CC)C[C@H]12)C)c1c(cccc1)C(C)(C)C |
| Title of publication | Realizing the Photoene Reaction with Alkenes under Visible Light Irradiation and Bypassing the Favored [2 + 2]-Photocycloaddition. |
| Authors of publication | Ahuja, Sapna; Raghunathan, Ramya; Kumarasamy, Elango; Jockusch, Steffen; Sivaguru, Jayaraman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 41 |
| Pages of publication | 13185 - 13189 |
| a | 7.6815 ± 0.0002 Å |
| b | 10.626 ± 0.0003 Å |
| c | 22.9383 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1872.31 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.97 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133036.cif |
| 242888 | 2019-11-26 | cif/ Adding structures of 4133035, 4133036, 4133037, 4133038, 4133039, 4133040, 4133041 via cif-deposit CGI script. |
4133036.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.