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Information card for entry 7224893
Preview
| Coordinates | 7224893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Furan |
|---|---|
| Chemical name | 2-(2-naphthoyl)-3-(4-methoxyphenyl)-6, 6-dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5H)-one |
| Formula | C28 H26 O4 |
| Calculated formula | C28 H26 O4 |
| SMILES | CC1(C)CC(=O)C2=C(O[C@H](C(=O)c3ccc4c(c3)cccc4)[C@H]2c2ccc(cc2)OC)C1 |
| Title of publication | Cathepsin B, H and L inhibitors as cell proliferating agents: design, synthesis, computational and pharmacological studies of some novel 2-(2-naphthoyl)-6,6-dimethyl-3-aryl-2,3,6,7-tetrahydrobenzofuran-4(5H)-ones |
| Authors of publication | Raghav, Neera; Jangra, Suman; Kumar, Ajay; Bhattacharyya, Shalmoli; Wadhwa, Deepak; Sindhu, Jayant |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 41 |
| Pages of publication | 34588 |
| a | 5.5906 ± 0.0006 Å |
| b | 18.9078 ± 0.0019 Å |
| c | 21.3233 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2254 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224893.cif |
| 182011 | 2016-04-09 | cif/ Adding structures of 7224893 via cif-deposit CGI script. |
7224893.cif |
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