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Information card for entry 2234899
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| Coordinates | 2234899.cif |
|---|---|
| Structure factors | 2234899.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Bromo-2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one |
|---|---|
| Formula | C11 H13 Br O S |
| Calculated formula | C11 H13 Br O S |
| SMILES | BrC(C(=O)c1ccc(SC)cc1)(C)C |
| Title of publication | 2-Bromo-2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one |
| Authors of publication | Liu, Fei; Ren, Shi-Ying; Yang, Wei-Ji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1759 |
| a | 11.061 ± 0.003 Å |
| b | 7.12 ± 0.002 Å |
| c | 14.721 ± 0.004 Å |
| α | 90° |
| β | 97.638 ± 0.003° |
| γ | 90° |
| Cell volume | 1149.1 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2234899.cif 2234899.hkl |
| 181270 | 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 2/23/48. |
2234899.cif 2234899.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. |
2234899.cif 2234899.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234899.cif 2234899.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. | 2234899.cif 2234899.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234899.cif 2234899.hkl |
| 61515 | 2012-07-05 | cif/ Adding structures of 2234899 via cif-deposit CGI script. |
2234899.cif |
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Users of the data should acknowledge the original authors of the
structural data.