Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031178
Preview
| Coordinates | 4031178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H32 N O4 P |
|---|---|
| Calculated formula | C32 H32 N O4 P |
| SMILES | P1(Oc2c3c(O[C@H]([C@@H](Oc4c3c(O1)ccc4)C)C)ccc2)N([C@H](c1ccccc1)C)[C@H](c1ccccc1)C |
| Title of publication | Synthesis of a Class of Chiral-Bridged Phosphoramidite Ligands and Their Applications in the First Iridium-Catalyzed Asymmetric Addition of Arylboronic Acids to Isatins. |
| Authors of publication | Zhuang, Yue; He, Yuwei; Zhou, Zihong; Xia, Wang; Cheng, Chuyu; Wang, Meng; Chen, Bin; Zhou, Zhongyuan; Pang, Jiyan; Qiu, Liqin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 14 |
| Pages of publication | 6968 - 6975 |
| a | 8.4161 ± 0.0002 Å |
| b | 13.3624 ± 0.0003 Å |
| c | 24.8701 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2796.87 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031178.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031178.cif |
| 152877 | 2015-08-05 | cif/ Updating files of 4031178 Original log message: Adding full bibliography for 4031178.cif. |
4031178.cif |
| 141447 | 2015-07-09 | cif/ Adding structures of 4031178 via cif-deposit CGI script. |
4031178.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.