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Information card for entry 4125449
Preview
| Coordinates | 4125449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H24 Br3 N O9 |
|---|---|
| Calculated formula | C30 H24 Br3 N O9 |
| SMILES | Brc1ccc(C(=O)OC[C@@]23[C@@H]([C@@H]([C@H]([C@H](O3)OC2)NC(=O)C)OC(=O)c2ccc(Br)cc2)OC(=O)c2ccc(Br)cc2)cc1 |
| Title of publication | Efficient Liver Targeting by Polyvalent Display of a Compact Ligand for the Asialoglycoprotein Receptor. |
| Authors of publication | Sanhueza, Carlos A.; Baksh, Michael M.; Thuma, Benjamin; Roy, Marc D.; Dutta, Sanjay; Préville, Cathy; Chrunyk, Boris A.; Beaumont, Kevin; Dullea, Robert; Ammirati, Mark; Liu, Shenping; Gebhard, David; Finley, James E.; Salatto, Christopher T.; King-Ahmad, Amanda; Stock, Ingrid; Atkinson, Karen; Reidich, Benjamin; Lin, Wen; Kumar, Rajesh; Tu, Meihua; Menhaji-Klotz, Elnaz; Price, David A.; Liras, Spiros; Finn, M. G.; Mascitti, Vincent |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3528 - 3536 |
| a | 12.5748 ± 0.0009 Å |
| b | 5.6465 ± 0.0004 Å |
| c | 21.2806 ± 0.0016 Å |
| α | 90° |
| β | 97.453 ± 0.004° |
| γ | 90° |
| Cell volume | 1498.23 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258458 (current) | 2020-10-19 | cif/4 Fixing Z values and formulae |
4125449.cif |
| 194835 | 2017-04-04 | cif/ Updating files of 4125449 Original log message: Adding full bibliography for 4125449.cif. |
4125449.cif |
| 192522 | 2017-03-01 | cif/ Adding structures of 4125449 via cif-deposit CGI script. |
4125449.cif |
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