Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112695
Preview
| Coordinates | 7112695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22.25 H26.5 N O5.5 Se |
|---|---|
| Calculated formula | C22.25 H26.5 N O5.5 Se |
| SMILES | [Se](=O)(=O)(c1ccccc1)CC[C@@]1(C)C(=O)N(c2c1cccc2)C(=O)OC(C)(C)C.O.OC |
| Title of publication | Highly enantioselective Michael addition of 2-oxindoles to vinyl selenone in RTILs catalyzed by a Cinchona alkaloid-based thiourea |
| Authors of publication | Zhang, Tao; Cheng, Liang; Hameed, Shahid; Liu, Li; Wang, Dong; Chen, Yong-Jun |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2011 |
| Journal volume | 47 |
| Journal issue | 23 |
| Pages of publication | 6644 - 6646 |
| a | 16.835 ± 0.003 Å |
| b | 13.587 ± 0.003 Å |
| c | 19.79 ± 0.004 Å |
| α | 90° |
| β | 101.8 ± 0.03° |
| γ | 90° |
| Cell volume | 4431 ± 1.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7106495 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210408 (current) | 2018-09-04 | cif/7/ Updating bibliography in entries 7106495, 7112695. Marking entry 7112695 as a duplicate of entry 7106495. |
7112695.cif |
| 180240 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26. |
7112695.cif |
| 122713 | 2014-09-02 | cif/7 Fixing wrong formula/Z values. |
7112695.cif |
| 111790 | 2014-04-28 | cif/ Adding structures of 7112695 via cif-deposit CGI script. |
7112695.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.