Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030672
Preview
| Coordinates | 4030672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N2 O2 |
|---|---|
| Calculated formula | C13 H14 N2 O2 |
| SMILES | C1(=O)[C@H]2[C@@H](C(=O)N1C)CN(c1c2cccc1)C |
| Title of publication | Visible Light Mediated Cyclization of Tertiary Anilines with Maleimides Using Nickel(II) Oxide Surface-Modified Titanium Dioxide Catalyst. |
| Authors of publication | Tang, Jian; Grampp, Günter; Liu, Yun; Wang, Bing-Xiang; Tao, Fei-Fei; Wang, Li-Jun; Liang, Xue-Zheng; Xiao, Hui-Quan; Shen, Yong-Miao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 5 |
| Pages of publication | 2724 - 2732 |
| a | 7.9707 ± 0.0019 Å |
| b | 8.873 ± 0.002 Å |
| c | 16.273 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1150.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030672.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030672.cif |
| 134841 | 2015-04-04 | cif/ Updating files of 4030670, 4030671, 4030672 Original log message: Adding full bibliography for 4030670--4030672.cif. |
4030672.cif |
| 131728 | 2015-02-12 | cif/ Adding structures of 4030672 via cif-deposit CGI script. |
4030672.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.