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Information card for entry 1516704
Preview
| Coordinates | 1516704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H22 Cl3 N O3 |
|---|---|
| Calculated formula | C17 H22 Cl3 N O3 |
| SMILES | ClC(Cl)Cl.O=c1[nH]c2c(cc(OC)c(OC)c2)c(CCCCC)c1 |
| Title of publication | Ruthenium-catalyzed cyclization of anilides with substituted propiolates or acrylates: an efficient route to 2-quinolinones. |
| Authors of publication | Manikandan, Rajendran; Jeganmohan, Masilamani |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 13 |
| Pages of publication | 3568 - 3571 |
| a | 7.1463 ± 0.0003 Å |
| b | 10.177 ± 0.0004 Å |
| c | 13.3296 ± 0.0005 Å |
| α | 99.67 ± 0.0015° |
| β | 92.942 ± 0.0016° |
| γ | 99.295 ± 0.0015° |
| Cell volume | 940.04 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.156 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.346 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1516704.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. |
1516704.cif |
| 119282 | 2014-07-05 | cif/ Updating files of 1516704 Original log message: Adding full bibliography for 1516704.cif. |
1516704.cif |
| 118029 | 2014-06-25 | cif/ Adding structures of 1516704 via cif-deposit CGI script. |
1516704.cif |
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