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Information card for entry 8101992
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| Coordinates | 8101992.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 2-phenylsulfinyl-cyclohexanone |
|---|---|
| Formula | C12 H14 O2 S |
| Calculated formula | C12 H14 O2 S |
| SMILES | S(=O)(c1ccccc1)C1C(=O)CCCC1 |
| Title of publication | Crystal structure of 2-phenylsulfinyl-cyclohexanone, C~12~H~14~O~2~S |
| Authors of publication | Zukerman-Schpector, J.; Oliveira da Silva, R.; Olivato, P. R.; Vinhato, E.; Rodrigues, A.; Cerqueira, Jr., C. R. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 311 - 312 |
| a | 10.787 ± 0.001 Å |
| b | 10.3955 ± 0.0009 Å |
| c | 10.888 ± 0.001 Å |
| α | 90° |
| β | 108.928 ± 0.005° |
| γ | 90° |
| Cell volume | 1154.92 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1744 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101992.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101992.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101992.cif |
| 108033 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Fixing author names. |
8101992.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101992.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101992.cif |
| 12731 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101992 via cif-deposit CGI script. |
8101992.cif |
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Users of the data should acknowledge the original authors of the
structural data.