Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7220219
Preview
| Coordinates | 7220219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Cl N O3 |
|---|---|
| Calculated formula | C15 H10 Cl N O3 |
| SMILES | ClC1=C(NCc2occc2)C(=O)c2ccccc2C1=O |
| Title of publication | Identification of unusual C‒Cl•••π contacts in 2-(alkylamino)-3-chloro-1,4-naphthoquinones: Effect of N-substituents on crystal packings, fluorescence, redox and anti-microbial properties |
| Authors of publication | Singh, Vinay Kumar; Verma, Sanjay Kumar; Kadu, Rahul Vilasrao; Mobin, Shaikh M. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 7.4914 ± 0.0002 Å |
| b | 20.7986 ± 0.0005 Å |
| c | 7.9056 ± 0.0002 Å |
| α | 90° |
| β | 93.019 ± 0.002° |
| γ | 90° |
| Cell volume | 1230.07 ± 0.05 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for all reflections included in the refinement | 0.0725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0546 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 135767 (current) | 2015-05-08 | cif/ Adding structures of 7220215, 7220216, 7220217, 7220218, 7220219 via cif-deposit CGI script. |
7220219.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.