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Information card for entry 1553215
Preview
| Coordinates | 1553215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 Cl2 N O4 |
|---|---|
| Calculated formula | C16 H17 Cl2 N O4 |
| SMILES | Clc1cc2cc(Cl)c1OCC=CCCC(=O)N[C@H](C(=O)OC)C2 |
| Title of publication | Exploiting ortho-substitution effect on formation of oxygen-containing [10]paracyclophane through ring-closing metathesis |
| Authors of publication | Yang, Li; Song, Liqiang; Huang, Chong; Huang, Mingzheng; Liu, Bo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 319 |
| a | 8.3061 ± 0.0002 Å |
| b | 9.701 ± 0.0002 Å |
| c | 20.7173 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1669.35 ± 0.07 Å3 |
| Cell temperature | 294.39 ± 0.1 K |
| Ambient diffraction temperature | 294.39 ± 0.1 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553215.cif |
| 233709 | 2019-11-23 | cif/ Adding structures of 1553215, 1553216 via cif-deposit CGI script. |
1553215.cif |
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Users of the data should acknowledge the original authors of the
structural data.