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Information card for entry 4030670
Preview
| Coordinates | 4030670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N3 O4 |
|---|---|
| Calculated formula | C18 H17 N3 O4 |
| SMILES | C1(=O)[C@H]2[C@@H](C(=O)N1CCN1C(=O)C=CC1=O)c1c(cccc1)N(C2)C.C1(=O)[C@@H]2[C@H](C(=O)N1CCN1C(=O)C=CC1=O)c1c(cccc1)N(C2)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 | 8.171 ± 0.008 Å |
| b | 8.979 ± 0.008 Å |
| c | 11.675 ± 0.011 Å |
| α | 95.56 ± 0.03° |
| β | 95.62 ± 0.03° |
| γ | 101.11 ± 0.03° |
| Cell volume | 830.6 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1948 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.2 |
| Weighted residual factors for all reflections included in the refinement | 0.2386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| 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. |
4030670.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. |
4030670.cif |
| 134841 | 2015-04-04 | cif/ Updating files of 4030670, 4030671, 4030672 Original log message: Adding full bibliography for 4030670--4030672.cif. |
4030670.cif |
| 131726 | 2015-02-12 | cif/ Adding structures of 4030670 via cif-deposit CGI script. |
4030670.cif |
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Users of the data should acknowledge the original authors of the
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