Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103578
Preview
| Coordinates | 4103578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H49 N3 O9 |
|---|---|
| Calculated formula | C35 H49 N3 O9 |
| SMILES | O1[C@H](CC=CCO[C@@H]([C@@H](CN(C(=O)c2c1ccc(N(=O)=O)c2)[C@H](C)COCc1ccc(OC)cc1)C)CN(C)C(=O)OC(C)(C)C)C |
| Title of publication | An Aldol-Based Build/Couple/Pair Strategy for the Synthesis of Medium- and Large-Sized Rings: Discovery of Macrocyclic Histone Deacetylase Inhibitors |
| Authors of publication | Lisa A. Marcaurelle; Eamon Comer; Sivaraman Dandapani; Jeremy R. Duvall; Baudouin Gerard; Sarathy Kesavan; Maurice D. Lee; Haibo Liu; Jason T. Lowe; Jean-Charles Marie; Carol A. Mulrooney; Bhaumik A. Pandya; Ann Rowley; Troy D. Ryba; Byung-Chul Suh; Jingqiang Wei; Damian W. Young; Lakshmi B. Akella; Nathan T. Ross; Yan-Ling Zhang; Daniel M. Fass; Surya A. Reis; Wen-Ning Zhao; Stephen J. Haggarty; Michelle Palmer; Michael A. Foley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 16962 - 16976 |
| a | 9.4979 ± 0.0002 Å |
| b | 14.121 ± 0.0003 Å |
| c | 25.283 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3390.95 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178781 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/35. |
4103578.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103578.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103578.cif |
| 26568 | 2011-09-22 | ../uploads/cif-deposit/cod/cif Adding structures of 4103578 via cif-deposit CGI script. |
4103578.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.