Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7061176
Preview
| Coordinates | 7061176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H13 Cl N5 O4 S |
|---|---|
| Calculated formula | C14 H13 Cl N5 O4 S |
| SMILES | c1(cc(cc2c1NCCC12N(C(=O)C)N=C(NC(=O)C)S1)Cl)N(=O)=O |
| Title of publication | New N-(3′-acetyl-8-nitro-2,3-dihydro-1H,3′H-spiro[quinoline-4,2′-[1,3,4]thiadiazol]-5′-yl) acetamides induced cell death in MCF-7 cells via G2/M phase cell cycle arrest |
| Authors of publication | Shyamsivappan, Selvaraj; Vivek, Raju; Suresh, Thangaraj; Naveen, Palanivel; Kaviyarasu, Adhigaman; Amsaveni, Sundarasamy; Athimoolam, Shunmuganarayanan; Mohan, Palathurai Subramaniam |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2022 |
| Journal volume | 46 |
| Journal issue | 6 |
| Pages of publication | 2817 - 2828 |
| a | 12.294 ± 0.007 Å |
| b | 16.369 ± 0.007 Å |
| c | 18.699 ± 0.01 Å |
| α | 104.62 ± 0.009° |
| β | 105.192 ± 0.012° |
| γ | 100.914 ± 0.009° |
| Cell volume | 3380 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295543 (current) | 2024-10-18 | cif/7: Fixing Z values and formulae |
7061176.cif |
| 273390 | 2022-03-05 | cif/ Updating files of 7061170, 7061171, 7061172, 7061173, 7061174, 7061175, 7061176 Original log message: Adding full bibliography for 7061170--7061176.cif. |
7061176.cif |
| 271653 | 2021-12-31 | cif/ Adding structures of 7061170, 7061171, 7061172, 7061173, 7061174, 7061175, 7061176 via cif-deposit CGI script. |
7061176.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.