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Information card for entry 1502342
Preview
| Coordinates | 1502342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H14 O2 S |
|---|---|
| Calculated formula | C15 H14 O2 S |
| SMILES | S(/C(=C\C(=O)c1occc1)c1ccccc1)CC |
| Title of publication | Regio- and Stereoselective Synthesis of Multisubstituted Olefins and Conjugate Dienes by Using α-Oxo Ketene Dithioacetals as the Building Blocks |
| Authors of publication | Jin, Weiwei; Du, Wangming; Yang, Qin; Yu, Haifeng; Chen, Jiping; Yu, Zhengkun |
| Journal of publication | Organic Letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 16 |
| Pages of publication | 4272 - 4275 |
| a | 10.5132 ± 0.0012 Å |
| b | 10.9768 ± 0.0012 Å |
| c | 12.1803 ± 0.0014 Å |
| α | 106.285 ± 0.002° |
| β | 91.85 ± 0.002° |
| γ | 90.48 ± 0.002° |
| Cell volume | 1348.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1768 |
| Weighted residual factors for all reflections included in the refinement | 0.1909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210339 (current) | 2018-09-02 | cif/1/ Updating bibliography in entries 1502342, 1516224. Marking entry 1516224 as a duplicate of entry 1502342. |
1502342.cif |
| 176729 | 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. |
1502342.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502342.cif |
| 85727 | 2013-05-07 | cif/1 Fixing minor details (mostly wrong formula and Z value) in CIFs of subdir 1, detected when building SMILES. |
1502342.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502342.cif |
| 35642 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502342 via cif-deposit CGI script. |
1502342.cif |
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