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Information card for entry 2237639
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| Coordinates | 2237639.cif |
|---|---|
| Structure factors | 2237639.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,3-Bis(4-bromophenylsulfanyl)-1-methylpiperidin-2-one |
|---|---|
| Formula | C18 H17 Br2 N O S2 |
| Calculated formula | C18 H17 Br2 N O S2 |
| SMILES | Brc1ccc(SC2(Sc3ccc(Br)cc3)C(=O)N(C)CCC2)cc1 |
| Title of publication | 3,3-Bis(4-bromophenylsulfanyl)-1-methylpiperidin-2-one |
| Authors of publication | Zukerman-Schpector, Julio; Olivato, Paulo R.; Cerqueira Jr, Carlos R.; Contieri, Bruna; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o556 |
| a | 7.8777 ± 0.0001 Å |
| b | 9.6481 ± 0.0001 Å |
| c | 24.6757 ± 0.0003 Å |
| α | 90° |
| β | 93.19 ± 0.001° |
| γ | 90° |
| Cell volume | 1872.57 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2237639.cif 2237639.hkl |
| 181298 | 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 2/23/76. |
2237639.cif 2237639.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. |
2237639.cif 2237639.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237639.cif 2237639.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237639.cif 2237639.hkl |
| 85379 | 2013-05-07 | cif/ Adding structures of 2237639 via cif-deposit CGI script. |
2237639.cif |
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Users of the data should acknowledge the original authors of the
structural data.