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Information card for entry 4101737
Preview
| Coordinates | 4101737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(4-methoxyphenyl)-6,8-dipropyl-2,3-dihydrobenzo[b][1,4]oxathiin-5-ol |
|---|---|
| Formula | C21 H26 O3 S |
| Calculated formula | C21 H26 O3 S |
| SMILES | S1c2c(OC(C1)c1ccc(OC)cc1)c(cc(c2O)CCC)CCC |
| Title of publication | Effect of ortho-SR groups on O-H bond strength and H-atom donating ability of phenols: a possible role for the Tyr-Cys link in galactose oxidase active site? |
| Authors of publication | Amorati, Riccardo; Catarzi, Francesca; Menichetti, Stefano; Pedulli, Gian Franco; Viglianisi, Caterina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Journal issue | 1 |
| Pages of publication | 237 - 244 |
| a | 4.848 ± 0.001 Å |
| b | 19.811 ± 0.001 Å |
| c | 19.907 ± 0.001 Å |
| α | 90° |
| β | 94.566 ± 0.001° |
| γ | 90° |
| Cell volume | 1905.9 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178763 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17. |
4101737.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101737.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101737.cif |
| 22669 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101737 via cif-deposit CGI script. |
4101737.cif |
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Users of the data should acknowledge the original authors of the
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