Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226552
Preview
| Coordinates | 7226552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H20 N2 O2 S |
|---|---|
| Calculated formula | C14 H20 N2 O2 S |
| SMILES | CCN(CC)C(=N\S(=O)(=O)c1ccc(cc1)C)\C=C |
| Title of publication | Potentially antibreast cancer enamidines via azide-alkyne-amine coupling and their molecular docking studies |
| Authors of publication | Bansode, Prakash; jadhav, jagannath shrimant; Kurane, Rajanikant; Choudhari, Prafulla; Bhatia, Manish S.; Khanapure, Sharanbasappa; Salunkhe, Rajashri S.; Rashinkar, Gajanan Shankarrao |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 6.605 Å |
| b | 13.973 Å |
| c | 16.2 Å |
| α | 90° |
| β | 94.04° |
| γ | 90° |
| Cell volume | 1491.41 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186576 (current) | 2016-09-15 | cif/ Adding structures of 7226552 via cif-deposit CGI script. |
7226552.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.