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Information card for entry 2233654
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| Coordinates | 2233654.cif |
|---|---|
| Structure factors | 2233654.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-1-(3,4-Dichlorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C15 H10 Cl2 O2 |
| Calculated formula | C15 H10 Cl2 O2 |
| SMILES | Clc1cc(ccc1Cl)C(=O)/C=C/c1c(O)cccc1 |
| Title of publication | (2<i>E</i>)-1-(3,4-Dichlorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one |
| Authors of publication | Jasinski, Jerry P.; Golen, James A.; Nayak, Prakash S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o366 |
| a | 7.2551 ± 0.0006 Å |
| b | 7.8351 ± 0.0007 Å |
| c | 12.8049 ± 0.0011 Å |
| α | 92.367 ± 0.007° |
| β | 102.946 ± 0.008° |
| γ | 109.011 ± 0.008° |
| Cell volume | 665.51 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233654.cif 2233654.hkl |
| 181258 | 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 2/23/36. |
2233654.cif 2233654.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. |
2233654.cif 2233654.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233654.cif 2233654.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. | 2233654.cif 2233654.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233654.cif 2233654.hkl |
| 38467 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233654 via cif-deposit CGI script. |
2233654.cif |
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Users of the data should acknowledge the original authors of the
structural data.