Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7055642
Preview
| Coordinates | 7055642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H25 N3 O4 |
|---|---|
| Calculated formula | C31 H25 N3 O4 |
| SMILES | O=C1C2(N(C)C[C@@H](c3cc4cccc(C)c4nc3OC)[C@]32c2ccccc2NC3=O)C(=O)c2ccccc12.O=C1C2(N(C)C[C@H](c3cc4cccc(C)c4nc3OC)[C@@]32c2ccccc2NC3=O)C(=O)c2ccccc12 |
| Title of publication | Synthesis and biological evaluation of new spirooxindoles with embedded pharmacophores |
| Authors of publication | Mathusalini, Sadasivam; Arasakumar, Thangaraj; Lakshmi, Krishnasamy; Lin, Chia-Her; Mohan, Palathurai Subramaniam; Ramnath, Madhusudhanan Gogul; Thirugnanasampandan, Ramaraj |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 6 |
| Pages of publication | 5164 |
| a | 9.9481 ± 0.0001 Å |
| b | 10.8651 ± 0.0001 Å |
| c | 13.2427 ± 0.0002 Å |
| α | 70.643 ± 0.001° |
| β | 68.039 ± 0.001° |
| γ | 87.764 ± 0.001° |
| Cell volume | 1246.55 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055642.cif |
| 183672 | 2016-06-17 | cif/ Adding structures of 7055642 via cif-deposit CGI script. |
7055642.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.