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Information card for entry 1503357
Preview
| Coordinates | 1503357.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H47 N2 O5 S4 |
|---|---|
| Calculated formula | C46 H41 N2 O5 S4 |
| SMILES | CCO.S1C(=C(C(=O)C[C@H](c2ccc(cc2)C)[C@H]2[C@@H](N(c3ccc(cc3)C)C(=O)C(=C3SCCS3)C2=O)c2ccc(cc2)C)C(=O)Nc2ccc(cc2)C)SCC1.CCO.S1C(=C(C(=O)C[C@@H](c2ccc(cc2)C)[C@@H]2[C@H](N(c3ccc(cc3)C)C(=O)C(=C3SCCS3)C2=O)c2ccc(cc2)C)C(=O)Nc2ccc(cc2)C)SCC1 |
| Title of publication | Polarity-reversible conjugate addition tuned by remote electronic effects |
| Authors of publication | Li, Yifei; Xu, Xianxiu; Tan, Jing; Liao, Peiqiu; Zhang, Jingping; Liu, Qun |
| Journal of publication | Organic Letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 244 - 247 |
| a | 10.9558 ± 0.0013 Å |
| b | 11.5826 ± 0.0014 Å |
| c | 19.238 ± 0.002 Å |
| α | 90.415 ± 0.002° |
| β | 96.827 ± 0.002° |
| γ | 114.341 ± 0.002° |
| Cell volume | 2204.2 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2195 |
| Residual factor for significantly intense reflections | 0.124 |
| Weighted residual factors for significantly intense reflections | 0.3313 |
| Weighted residual factors for all reflections included in the refinement | 0.3959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218672 (current) | 2019-09-22 | cif/1/ Updated bibliographic information in entries 1503355-1503357, 1513323. |
1503357.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. |
1503357.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503357.cif |
| 86399 | 2013-07-09 | smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1 |
1503357.cif |
| 37232 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503357 via cif-deposit CGI script. |
1503357.cif |
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Users of the data should acknowledge the original authors of the
structural data.