Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028969
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4028969.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H19 Br Cl2 N2 O5 |
---|---|
Calculated formula | C21 H19 Br Cl2 N2 O5 |
SMILES | Brc1ccc2NC(=O)[C@@]3(N(C[C@@H]([C@H]3C(=O)c3ccc(Cl)c(Cl)c3)C(=O)O)C)c2c1.OC.Brc1ccc2NC(=O)[C@]3(N(C[C@H]([C@@H]3C(=O)c3ccc(Cl)c(Cl)c3)C(=O)O)C)c2c1.OC |
Title of publication | The regioselective synthesis of spirooxindolo pyrrolidines and pyrrolizidines via three-component reactions of acrylamides and aroylacrylic acids with isatins and α-amino acids. |
Authors of publication | Pavlovskaya, Tatyana L.; Yaremenko, Fedor G.; Lipson, Victoria V.; Shishkina, Svetlana V.; Shishkin, Oleg V.; Musatov, Vladimir I.; Karpenko, Alexander S. |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 10 |
Pages of publication | 117 - 126 |
a | 8.8751 ± 0.0007 Å |
b | 10.5764 ± 0.0009 Å |
c | 12.3519 ± 0.001 Å |
α | 75.858 ± 0.005° |
β | 84.297 ± 0.005° |
γ | 76.237 ± 0.005° |
Cell volume | 1090.96 ± 0.16 Å3 |
Cell temperature | 466 ± 2 K |
Ambient diffraction temperature | 466 ± 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 | 0.082 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for significantly intense reflections | 0.1012 |
Weighted residual factors for all reflections included in the refinement | 0.1103 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
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/4028969.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.