Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118330
Preview
| Coordinates | 7118330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 Cl N O6 |
|---|---|
| Calculated formula | C21 H20 Cl N O6 |
| SMILES | Clc1ccc([C@H]2[C@H](c3ccc4OCOc4c3)[C@@H](N(=O)=O)C[C@@H]2C(=O)OCC)cc1 |
| Title of publication | Asymmetric synthesis of cyclopentanes bearing four contiguous stereocenters via an NHC-catalyzed Michael/Michael/esterification domino reaction. |
| Authors of publication | Shu, Tao; Ni, Qijian; Song, Xiaoxiao; Zhao, Kun; Wu, Tianyu; Puttreddy, Rakesh; Rissanen, Kari; Enders, Dieter |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 12 |
| Pages of publication | 2609 - 2611 |
| a | 5.79637 ± 0.00017 Å |
| b | 13.3106 ± 0.0003 Å |
| c | 25.2934 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1951.47 ± 0.09 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118330.cif |
| 175871 | 2016-02-04 | cif/ Updating files of 7118330 Original log message: Adding full bibliography for 7118330.cif. |
7118330.cif |
| 173525 | 2016-01-06 | cif/ Adding structures of 7118330 via cif-deposit CGI script. |
7118330.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.