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Information card for entry 2239063
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| Coordinates | 2239063.cif |
|---|---|
| Structure factors | 2239063.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [2-(3,4-Dimethoxyphenyl)ethyl](3-{<i>N</i>-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propyl)azanium chloride dihydrate |
|---|---|
| Formula | C24 H39 Cl N2 O7 |
| Calculated formula | C24 H39 Cl N2 O7 |
| SMILES | [Cl-].O(c1ccc(cc1OC)CCNC(=O)CCC[NH2+]CCc1cc(OC)c(OC)cc1)C.O.O |
| Title of publication | [2-(3,4-Dimethoxyphenyl)ethyl](3-{<i>N</i>-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propyl)azanium chloride dihydrate |
| Authors of publication | Saidov, Abdusalom Sh.; Turgunov, Kambarali K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o232 |
| a | 21.977 ± 0.003 Å |
| b | 12.2295 ± 0.001 Å |
| c | 10.2217 ± 0.0009 Å |
| α | 90° |
| β | 93.49 ± 0.009° |
| γ | 90° |
| Cell volume | 2742.2 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0854 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239063.cif 2239063.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239063.cif 2239063.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239063.cif 2239063.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239063.cif 2239063.hkl |
| 104930 | 2014-03-11 | cif/ hkl/ Adding structures of 2239063 via cif-deposit CGI script. |
2239063.cif 2239063.hkl |
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Users of the data should acknowledge the original authors of the
structural data.