Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504264
Preview
Coordinates | 1504264.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H20 Br N O4 |
---|---|
Calculated formula | C21 H20 Br N O4 |
SMILES | Brc1ccc([C@H]2[C@@H](N(=O)=O)[C@@H](CC=C2C(=O)OCC)c2ccccc2)cc1 |
Title of publication | Organocatalytic enantioselective cascade Michael-Michael-Wittig reactions of phosphorus ylides: one-pot synthesis of the all-cis trisubstituted cyclohexenecarboxylates via the [1 + 2 + 3] annulation. |
Authors of publication | Hong, Bor-Cherng; Jan, Rei-Hau; Tsai, Chih-Wei; Nimje, Roshan Y.; Liao, Ju-Hsiou; Lee, Gene-Hsiang |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 22 |
Pages of publication | 5246 - 5249 |
a | 17.9311 ± 0.0007 Å |
b | 10.112 ± 0.0004 Å |
c | 22.4591 ± 0.0008 Å |
α | 90° |
β | 101.184 ± 0.002° |
γ | 90° |
Cell volume | 3994.9 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0536 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for significantly intense reflections | 0.0925 |
Weighted residual factors for all reflections included in the refinement | 0.1001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1504264.html
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.