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Information card for entry 1501659
Preview
| Coordinates | 1501659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 Cl N6 O2 |
|---|---|
| Calculated formula | C18 H19 Cl N6 O2 |
| SMILES | Clc1ncc(CN2C(NCC2)=C(N=Nc2c(cccc2C)C)N(=O)=O)cc1 |
| Title of publication | Design, synthesis, crystal structure analysis, and insecticidal evaluation of phenylazoneonicotinoids. |
| Authors of publication | Ye, Zhenjun; Xia, Shuang; Shao, Xusheng; Cheng, Jiagao; Xu, Xiaoyong; Xu, Zhiping; Li, Zhong; Qian, Xuhong |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2011 |
| Journal volume | 59 |
| Journal issue | 19 |
| Pages of publication | 10615 - 10623 |
| a | 15.867 ± 0.002 Å |
| b | 7.9286 ± 0.0011 Å |
| c | 15.923 ± 0.002 Å |
| α | 90° |
| β | 113.221 ± 0.002° |
| γ | 90° |
| Cell volume | 1840.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0698 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501659.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501659.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501659.cif |
| 35016 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501659 via cif-deposit CGI script. |
1501659.cif |
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Users of the data should acknowledge the original authors of the
structural data.