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Information card for entry 7242164
Preview
| Coordinates | 7242164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5,7-di(tert-butyl)-2-(4,7-dichloro-8-methyl-2-quinolyl)-4-nitro-1,3-tropolone |
|---|---|
| Chemical name | 5,7-di(tert-butyl)-2-(4,7-dichloro-8-methyl-2-quinolyl)-4-nitro-1,3-tropolone |
| Formula | C25 H26 Cl2 N2 O4 |
| Calculated formula | C25 H26 Cl2 N2 O4 |
| SMILES | Clc1c2c([nH+]c(C3=C([O-])C(=CC(=C(N(=O)=O)C3=O)C(C)(C)C)C(C)(C)C)c1)c(c(Cl)cc2)C |
| Title of publication | Design, synthesis and biological evaluation of 2-quinolyl-1,3-tropolone derivatives as new anti-cancer agents |
| Authors of publication | Gusakov, Evgeniy A.; Topchu, Iuliia A.; Mazitova, Aleksandra M.; Dorogan, Igor V.; Bulatov, Emil R.; Serebriiskii, Ilya G.; Abramova, Zinaida I.; Tupaeva, Inna O.; Demidov, Oleg P.; Toan, Duong Ngoc; Lam, Tran Dai; Bang, Duong Nghia; Boumber, Yanis A.; Sayapin, Yurii A.; Minkin, Vladimir I. |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 4555 - 4571 |
| a | 7.669 ± 0.0002 Å |
| b | 9.8456 ± 0.0004 Å |
| c | 15.919 ± 0.0006 Å |
| α | 88.165 ± 0.003° |
| β | 87.926 ± 0.003° |
| γ | 73.153 ± 0.003° |
| Cell volume | 1149.35 ± 0.07 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242164.cif |
| 261183 | 2021-01-24 | cif/ Adding structures of 7242164 via cif-deposit CGI script. |
7242164.cif |
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