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Information card for entry 1502176
Preview
| Coordinates | 1502176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H30 O S |
|---|---|
| Calculated formula | C20 H30 O S |
| SMILES | Sc1c2C(CC(c2c(O)c2C(CC(c12)(C)C)(C)C)(C)C)(C)C |
| Title of publication | Air- and moisture-stable p-monothiobenzoquinones incorporated in an octaalkyl-s-hydrindacene skeleton. |
| Authors of publication | Hachiya, Makoto; Ito, Mikinao; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 2666 - 2669 |
| a | 5.9123 ± 0.0018 Å |
| b | 9.604 ± 0.003 Å |
| c | 16.264 ± 0.005 Å |
| α | 102.265 ± 0.005° |
| β | 94.527 ± 0.005° |
| γ | 97.214 ± 0.004° |
| Cell volume | 889.9 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1502176.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502176.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502176.cif |
| 35487 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502172, 1502173, 1502174, 1502175, 1502176, 1502177 via cif-deposit CGI script. |
1502176.cif |
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Users of the data should acknowledge the original authors of the
structural data.