Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544025
Preview
| Coordinates | 1544025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 Cl N O2 |
|---|---|
| Calculated formula | C15 H12 Cl N O2 |
| SMILES | Clc1cn2c(cc1)c1ccccc1c2C(=O)OCC |
| Title of publication | A [4 + 1] Cyclative Capture Access to Indolizines via Cobalt(III)-Catalyzed Csp(2)-H Bond Functionalization. |
| Authors of publication | Chen, Xun; Hu, Xinwei; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| a | 11.466 ± 0.0003 Å |
| b | 16.5965 ± 0.0004 Å |
| c | 20.5339 ± 0.0007 Å |
| α | 90° |
| β | 93.942 ± 0.003° |
| γ | 90° |
| Cell volume | 3898.26 ± 0.19 Å3 |
| Cell temperature | 571 ± 2 K |
| Ambient diffraction temperature | 571 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1544025.cif |
| 186166 | 2016-09-06 | cif/ Adding structures of 1544025 via cif-deposit CGI script. |
1544025.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.