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Information card for entry 1547205
Preview
| Coordinates | 1547205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4,10,13-Tetraoxa-7,16-diazoniumcyclo- octadecane bis(4-chloro-2-methyl-phenoxyacetate) |
|---|---|
| Formula | C15 H22 Cl N O5 |
| Calculated formula | C15 H22 Cl N O5 |
| Title of publication | Synthesis and Crystal Structure of 1,4,10,13-Tetraoxa-7,16-diazoniumcyclo- octadecane bis(4-chloro-2-methyl-phenoxyacetate) |
| Authors of publication | Adamovich, S. N.; Mirskova, A. N.; Mirskov, R. G.; Schilde, Uwe |
| Journal of publication | Chemistry Central Journal20115:23 |
| Year of publication | 2011 |
| Journal volume | 5 |
| Pages of publication | 23 |
| a | 7.5342 ± 0.0006 Å |
| b | 9.1935 ± 0.0008 Å |
| c | 12.8532 ± 0.001 Å |
| α | 97.624 ± 0.007° |
| β | 93.34 ± 0.006° |
| γ | 108.945 ± 0.006° |
| Cell volume | 829.73 ± 0.12 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547205.cif |
| 200970 | 2017-09-18 | cif/ Adding structures of 1547205 via cif-deposit CGI script. |
1547205.cif |
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Users of the data should acknowledge the original authors of the
structural data.