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Information card for entry 1506791
Preview
| Coordinates | 1506791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | (1S trans, αR) |
|---|---|
| Formula | C21 H19 Cl2 N O3 |
| Calculated formula | C21 H19 Cl2 N O3 |
| SMILES | ClC(=C\[C@H]1[C@H](C(=O)O[C@H](c2ccc3c(ccc(OC)c3)c2)C#N)C1(C)C)/Cl |
| Title of publication | Development of optically pure pyrethroid-like fluorescent substrates for carboxylesterases. |
| Authors of publication | Huang, Huazhang; Stok, Jeanette E.; Stoutamire, Donald W.; Gee, Shirley J.; Hammock, Bruce D. |
| Journal of publication | Chemical research in toxicology |
| Year of publication | 2005 |
| Journal volume | 18 |
| Journal issue | 3 |
| Pages of publication | 516 - 527 |
| a | 6.1214 ± 0.0007 Å |
| b | 10.1587 ± 0.0012 Å |
| c | 31.893 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1983.3 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506791.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506791.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. |
1506791.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506791.cif |
| 50937 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506791, 1506792, 1506793 via cif-deposit CGI script. |
1506791.cif |
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Users of the data should acknowledge the original authors of the
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