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Information card for entry 7112728
Preview
| Coordinates | 7112728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 N2 O5 S2 |
|---|---|
| Calculated formula | C25 H24 N2 O5 S2 |
| SMILES | c1(cc2c(cc(c(c2)C)C(=O)c2ccccc2)n1S(=O)(=O)C)c1cc(ccc1NS(=O)(=O)C)C |
| Title of publication | A new route to indoles via in situ desilylation–Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents |
| Authors of publication | Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit |
| Journal of publication | MedChemComm |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 10 |
| Pages of publication | 1006 |
| a | 8.2712 ± 0.0004 Å |
| b | 12.0103 ± 0.0006 Å |
| c | 13.3107 ± 0.0006 Å |
| α | 98.59 ± 0.004° |
| β | 91.371 ± 0.004° |
| γ | 108.406 ± 0.004° |
| Cell volume | 1237 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112728.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112728.cif |
| 111970 | 2014-04-28 | cif/ Adding structures of 7112727, 7112728 via cif-deposit CGI script. |
7112728.cif |
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Users of the data should acknowledge the original authors of the
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