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Information card for entry 1502670
Preview
| Coordinates | 1502670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26.5 H33 N O6.5 |
|---|---|
| Calculated formula | C26.5 H33 N O6.5 |
| SMILES | O1c2c(NC(=O)[C@@H](OCC=Cc3cc(OC)cc(C1)c3)CCCCCC(=O)OC)cccc2.OC |
| Title of publication | Non-natural macrocyclic inhibitors of histone deacetylases: design, synthesis, and activity. |
| Authors of publication | Auzzas, Luciana; Larsson, Andreas; Matera, Riccardo; Baraldi, Annamaria; Deschênes-Simard, Benoît; Giannini, Giuseppe; Cabri, Walter; Battistuzzi, Gianfranco; Gallo, Grazia; Ciacci, Andrea; Vesci, Loredana; Pisano, Claudio; Hanessian, Stephen |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2010 |
| Journal volume | 53 |
| Journal issue | 23 |
| Pages of publication | 8387 - 8399 |
| a | 5.1805 ± 0.0001 Å |
| b | 17.2642 ± 0.0004 Å |
| c | 28.104 ± 0.0006 Å |
| α | 90° |
| β | 92.234 ± 0.001° |
| γ | 90° |
| Cell volume | 2511.63 ± 0.09 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502670.cif |
| 137402 | 2015-05-27 | cif/1 Fixing Z values and formulae |
1502670.cif |
| 114371 | 2014-05-24 | cif/ Updating files of 1502670 Original log message: Adding full bibliography for 1502670.cif. |
1502670.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502670.cif |
| 36624 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502670 via cif-deposit CGI script. |
1502670.cif |
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Users of the data should acknowledge the original authors of the
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