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Information card for entry 2225904
Preview
| Coordinates | 2225904.cif |
|---|---|
| Structure factors | 2225904.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C15 H13 Cl2 N O S |
| Calculated formula | C15 H13 Cl2 N O S |
| SMILES | s1c(Cl)c(cc1Cl)C(=O)/C=C/c1ccc(cc1)N(C)C |
| Title of publication | (<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
| Authors of publication | Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1139 |
| a | 7.2637 ± 0.0009 Å |
| b | 8.1136 ± 0.0009 Å |
| c | 13.478 ± 0.002 Å |
| α | 89.011 ± 0.009° |
| β | 79.71 ± 0.01° |
| γ | 73.07 ± 0.01° |
| Cell volume | 747.17 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225904.cif 2225904.hkl |
| 181180 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/59. |
2225904.cif 2225904.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225904.cif 2225904.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225904.cif 2225904.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225904.cif 2225904.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225904.cif 2225904.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225904.cif 2225904.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225904.cif |
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Users of the data should acknowledge the original authors of the
structural data.