Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029310
Preview
| Coordinates | 4029310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H31 Cl N2 O9 S |
|---|---|
| Calculated formula | C34 H31 Cl N2 O9 S |
| SMILES | S(=O)(=O)(NC(=C\[C@@H](c1ccc(Cl)cc1)[C@](OCc1ccccc1N(=O)=O)(c1ccccc1)C(=O)OC)/C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(NC(=C\[C@H](c1ccc(Cl)cc1)[C@@](OCc1ccccc1N(=O)=O)(c1ccccc1)C(=O)OC)/C(=O)OC)c1ccc(cc1)C |
| Title of publication | Regio- and Diastereoselective Construction of α-Hydroxy-δ-amino Ester Derivatives via 1,4-Conjugate Addition of β,γ-Unsaturated N-Sulfonylimines. |
| Authors of publication | Qiu, Lin; Gao, Lixin; Tang, Jixing; Wang, Dongwei; Guo, Xin; Liu, Shunying; Yang, Liping; Li, Jia; Hu, Wenhao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 9 |
| Pages of publication | 4142 - 4147 |
| a | 9.9316 ± 0.0004 Å |
| b | 13.506 ± 0.0006 Å |
| c | 14.3545 ± 0.0006 Å |
| α | 106.446 ± 0.001° |
| β | 105.813 ± 0.001° |
| γ | 103.488 ± 0.001° |
| Cell volume | 1673.27 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178472 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/93. |
4029310.cif |
| 112764 | 2014-05-04 | cif/ Updating files of 4029310 Original log message: Adding full bibliography for 4029310.cif. |
4029310.cif |
| 109514 | 2014-04-16 | cif/ Adding structures of 4029310 via cif-deposit CGI script. |
4029310.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.