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Information card for entry 4516888
Preview
| Coordinates | 4516888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Cl2 N2 O |
|---|---|
| Calculated formula | C26 H22 Cl2 N2 O |
| SMILES | Clc1ccc(N2[C@@H](CC3=C(C2=O)CCN3c2ccc(cc2)C)c2c(Cl)cccc2)cc1 |
| Title of publication | Ammonium Acetate-Promoted One-Pot Tandem Aldol Condensation/Aza-Addition Reactions: Synthesis of 2,3,6,7-Tetrahydro-1<i>H</i>-pyrrolo[3,2-<i>c</i>]pyridin-4(5<i>H</i>)-ones. |
| Authors of publication | Zhang, Zhiguo; Gao, Xiaolong; Wan, Yameng; Huang, Yuanyuan; Huang, Guoqing; Zhang, Guisheng |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 10 |
| Pages of publication | 6844 - 6851 |
| a | 11.183 ± 0.0003 Å |
| b | 11.7285 ± 0.0003 Å |
| c | 16.6352 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2181.87 ± 0.1 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516888.cif |
| 239616 | 2019-11-24 | cif/ Adding structures of 4516888 via cif-deposit CGI script. |
4516888.cif |
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Users of the data should acknowledge the original authors of the
structural data.