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Information card for entry 2235068
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| Coordinates | 2235068.cif |
|---|---|
| Structure factors | 2235068.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one |
|---|---|
| Formula | C18 H19 N O S2 |
| Calculated formula | C18 H19 N O S2 |
| SMILES | S(C1(Sc2ccccc2)C(=O)N(CCC1)C)c1ccccc1 |
| Title of publication | 1-Methyl-3,3-bis(phenylsulfanyl)piperidin-2-one |
| Authors of publication | Caracelli, Ignez; Olivato, Paulo R.; Cerqueira Jr, Carlos R.; Santos, Jean M. M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1793 - o1794 |
| a | 8.2103 ± 0.0001 Å |
| b | 9.8329 ± 0.0001 Å |
| c | 20.3686 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1644.38 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54184 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. |
2235068.cif 2235068.hkl |
| 181272 | 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 2/23/50. |
2235068.cif 2235068.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. |
2235068.cif 2235068.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235068.cif 2235068.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. | 2235068.cif 2235068.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235068.cif 2235068.hkl |
| 61716 | 2012-07-05 | cif/ Adding structures of 2235068 via cif-deposit CGI script. |
2235068.cif |
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Users of the data should acknowledge the original authors of the
structural data.