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Information card for entry 8101812
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| Coordinates | 8101812.cif |
|---|
| Chemical name | trans-4-benzyl-4-methyl-2,6-diphenyl-4H-thiopyran-1-oxide |
|---|---|
| Formula | C25 H22 O S |
| Calculated formula | C25 H22 O S |
| SMILES | S1(=O)C(=CC(C=C1c1ccccc1)(C)Cc1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of cis- and trans-4-benzyl-4-methyl-2,6-diphenyl- 4H-thiopyran-1-oxide, C~25~H~22~OS |
| Authors of publication | F. Jafarpour; H. Pirelahi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 420 - 424 |
| a | 19.7176 ± 0.0012 Å |
| b | 11.8772 ± 0.0007 Å |
| c | 19.6879 ± 0.0012 Å |
| α | 90° |
| β | 118.942 ± 0.005° |
| γ | 90° |
| Cell volume | 4034.9 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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. |
8101812.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101812.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101812.cif |
| 12551 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101812 via cif-deposit CGI script. |
8101812.cif |
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