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Information card for entry 7240781
Preview
| Coordinates | 7240781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 N3 O3 |
|---|---|
| Calculated formula | C27 H23 N3 O3 |
| SMILES | c1cccc(c1)CN1C(=O)[C@@]2(c3ccccc13)[C@@H](C[C@H](N1C(=O)C=CN21)O)c1ccccc1.c1cccc(c1)CN1C(=O)[C@]2(c3ccccc13)[C@H](C[C@@H](N1C(=O)C=CN21)O)c1ccccc1 |
| Title of publication | 1,3-Dipolar cycloaddition of isatin N,N′-cyclic azomethine imines with α,β-unsaturated aldehydes catalyzed by DBU in water |
| Authors of publication | Wang, Zhan-Yong; Yang, Ting; Chen, Rongxiang; Ma, Xueji; Liu, Huan; Wang, Kai-Kai |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 41 |
| Pages of publication | 24288 - 24292 |
| a | 10.61 ± 0.0012 Å |
| b | 9.0183 ± 0.001 Å |
| c | 23.47 ± 0.003 Å |
| α | 90° |
| β | 98.891 ± 0.002° |
| γ | 90° |
| Cell volume | 2218.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1209 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240781.cif |
| 257996 | 2020-10-06 | cif/ Updating files of 7240781, 7240782 Original log message: Adding full bibliography for 7240781--7240782.cif. |
7240781.cif |
| 253471 | 2020-06-26 | cif/ Adding structures of 7240781, 7240782 via cif-deposit CGI script. |
7240781.cif |
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Users of the data should acknowledge the original authors of the
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