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Information card for entry 1502656
Preview
| Coordinates | 1502656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H17 Cl N4 O3 |
|---|---|
| Calculated formula | C15 H17 Cl N4 O3 |
| SMILES | Clc1ncc(CN2[C@H]3N([C@@H]4O[C@H]([C@@H]3N(=O)=O)CCC4)CC2)cc1.Clc1ncc(CN2[C@@H]3N([C@H]4O[C@@H]([C@H]3N(=O)=O)CCC4)CC2)cc1 |
| Title of publication | Divalent and oxabridged neonicotinoids constructed by dialdehydes and nitromethylene analogues of imidacloprid: design, synthesis, crystal structure, and insecticidal activities. |
| Authors of publication | Shao, Xusheng; Fu, Hua; Xu, Xiaoyong; Xu, Xinglei; Liu, Zewen; Li, Zhong; Qian, Xuhong |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2010 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | 2696 - 2702 |
| a | 8.1431 ± 0.0008 Å |
| b | 17.6252 ± 0.0018 Å |
| c | 10.9792 ± 0.0011 Å |
| α | 90° |
| β | 108.142 ± 0.002° |
| γ | 90° |
| Cell volume | 1497.4 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1502656.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502656.cif |
| 36609 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502656 via cif-deposit CGI script. |
1502656.cif |
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Users of the data should acknowledge the original authors of the
structural data.