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Information card for entry 7152058
Preview
| Coordinates | 7152058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H31 Br N2 O8 |
|---|---|
| Calculated formula | C25 H31 Br N2 O8 |
| SMILES | C1(=O)C[C@H](c2cc(Br)ccc2)C2([C@@H](C1)[C@@H]1O[C@](OC)(C)[C@@](OC)(C)OC1)C(=O)N(C)C(=O)N(C)C2=O |
| Title of publication | Design, synthesis and biological evaluation of optically pure functionalized spiro[5,5]undecane-1,5,9-triones as HIV-1 inhibitors. |
| Authors of publication | Ramachary, Dhevalapally B.; Reddy, Y. Vijayendar; Banerjee, Atoshi; Banerjee, Sharmistha |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 21 |
| Pages of publication | 7282 - 7286 |
| a | 10.5256 ± 0.0002 Å |
| b | 12.1392 ± 0.0002 Å |
| c | 20.3601 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2601.46 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152058.cif |
| 180306 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20. |
7152058.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152058.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152058.cif |
| 30127 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7152058, 7152059 via cif-deposit CGI script. |
7152058.cif |
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