Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7120674
Preview
| Coordinates | 7120674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 Cl N2 O3 |
|---|---|
| Calculated formula | C16 H13 Cl N2 O3 |
| SMILES | Clc1ccc(c2cc(N(=O)=O)c3N(C(=O)C)CCc3c2)cc1 |
| Title of publication | Weak Interactions Controlled C-H Mono-Nitration of Indolines |
| Authors of publication | Bose, Anima; Mal, Prasenjit |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 10.4606 ± 0.0004 Å |
| b | 12.8372 ± 0.0004 Å |
| c | 11.2997 ± 0.0004 Å |
| α | 90° |
| β | 106.445 ± 0.002° |
| γ | 90° |
| Cell volume | 1455.31 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201003 (current) | 2017-09-19 | cif/ Adding structures of 7120674, 7120675 via cif-deposit CGI script. |
7120674.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.