Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7229399
Preview
Coordinates | 7229399.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H33 Cl2 N3 O4 |
---|---|
Calculated formula | C38 H33 Cl2 N3 O4 |
SMILES | c1(ccccc1Cl)c1c2n(nnc2c2c(c1C#Cc1c(Cl)cccc1)CC(C2)(C(=O)OC(C)C)C(=O)OC(C)C)Cc1ccccc1 |
Title of publication | Fused multifunctionalized isoindole-1,3-diones via the coupled oxidation of imidazoles and tetraynes |
Authors of publication | Hu, Qiong; Li, Lidong; Yin, Fei; Zhang, Hao; Hu, Yadong; Liu, Baohua; Hu, Yimin |
Journal of publication | RSC Adv. |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 78 |
Pages of publication | 49810 |
a | 9.1935 ± 0.0008 Å |
b | 24.235 ± 0.002 Å |
c | 30.404 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6774.1 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1477 |
Residual factor for significantly intense reflections | 0.0883 |
Weighted residual factors for significantly intense reflections | 0.2628 |
Weighted residual factors for all reflections included in the refinement | 0.309 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/7229399.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.