Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109868
Preview
| Coordinates | 4109868.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 Br N O5 |
|---|---|
| Calculated formula | C20 H18 Br N O5 |
| SMILES | Brc1ccc(NC(=O)[C@H]2C([C@@H]2c2ccccc2)(C(=O)OC)C(=O)OC)cc1 |
| Title of publication | Organocatalytic Enantioselective Cascade Michael-Alkylation Reactions: Synthesis of Chiral Cyclopropanes and Investigation of Unexpected Organocatalyzed Stereoselective Ring Opening of Cyclopropanes |
| Authors of publication | Hexin Xie; Liansuo Zu; Hao Li; Jian Wang; Wei Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10886 - 10894 |
| a | 11.5548 ± 0.0007 Å |
| b | 14.7492 ± 0.0008 Å |
| c | 11.6438 ± 0.0007 Å |
| α | 90° |
| β | 92.817 ± 0.003° |
| γ | 90° |
| Cell volume | 1982 ± 0.2 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 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 | 0.1093 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.742 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109868.cif |
| 178844 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109868.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109868.cif |
| 58646 | 2012-05-29 | cif/ Adding structures of 4109868 via cif-deposit CGI script. |
4109868.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.