Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7243237
Preview
| Coordinates | 7243237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 Cl N3 O3 |
|---|---|
| Calculated formula | C17 H20 Cl N3 O3 |
| SMILES | Clc1cccc(Nc2c(C(=O)O)cccn2)c1C.N(C(=O)C)(C)C |
| Title of publication | A new solvate of clonixin and a comparison of the two clonixin solvates |
| Authors of publication | Zhoujin, Yunping; Zhang, Mingtao; Parkin, Sean; Li, Tonglei; Yu, Faquan; Long, Sihui |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 40 |
| Pages of publication | 24836 - 24842 |
| a | 15.4376 ± 0.0004 Å |
| b | 5.92226 ± 0.00013 Å |
| c | 19.0732 ± 0.0006 Å |
| α | 90° |
| β | 100.548 ± 0.003° |
| γ | 90° |
| Cell volume | 1714.31 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267613 (current) | 2021-07-17 | cif/ Adding structures of 7243237 via cif-deposit CGI script. |
7243237.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.