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Information card for entry 1518677
Preview
| Coordinates | 1518677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 Cl2 N O S |
|---|---|
| Calculated formula | C19 H19 Cl2 N O S |
| SMILES | ClCCl.s1ccc(C2=C3Cc4c(cccc4)C(=O)NCC3CC2)c1 |
| Title of publication | Rhodium-catalyzed C–H functionalization-based approach to eight-membered lactams |
| Authors of publication | Wu, Shangze; Zeng, Rong; Fu, Chunling; Yu, Yihua; Zhang, Xue; Ma, Shengming |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2275 |
| a | 9.4678 ± 0.0014 Å |
| b | 22.465 ± 0.003 Å |
| c | 8.4857 ± 0.0014 Å |
| α | 90° |
| β | 94.892 ± 0.015° |
| γ | 90° |
| Cell volume | 1798.3 ± 0.5 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0797 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.1837 |
| Weighted residual factors for all reflections included in the refinement | 0.1993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518677.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518677.cif |
| 134894 | 2015-04-06 | cif/ Updating files of 1518676, 1518677 Original log message: Adding full bibliography for 1518676--1518677.cif. |
1518677.cif |
| 131213 | 2015-02-06 | cif/ Adding structures of 1518676, 1518677 via cif-deposit CGI script. |
1518677.cif |
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Users of the data should acknowledge the original authors of the
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