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Information card for entry 2240269
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| Coordinates | 2240269.cif |
|---|---|
| Structure factors | 2240269.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2-Methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one |
|---|---|
| Formula | C16 H16 O2 S |
| Calculated formula | C16 H16 O2 S |
| SMILES | Cc1ccc(cc1)SC(C(=O)c1ccccc1)OC |
| Title of publication | Crystal structure of 2-methoxy-2-[(4-methylphenyl)sulfanyl]-1-phenylethan-1-one |
| Authors of publication | Zukerman-Schpector, Julio; Olivato, Paulo R.; Traesel, Henrique J.; Valença, Jéssica; Rodrigues, Daniel N. S.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o3 - o4 |
| a | 17.8579 ± 0.0009 Å |
| b | 8.1257 ± 0.0004 Å |
| c | 9.8317 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1426.66 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240269.cif 2240269.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240269.cif 2240269.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240269.cif 2240269.hkl |
| 128704 | 2014-12-14 | cif/ hkl/ Adding structures of 2240269 via cif-deposit CGI script. |
2240269.cif 2240269.hkl |
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Users of the data should acknowledge the original authors of the
structural data.