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Information card for entry 1506804
Preview
| Coordinates | 1506804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C19 H27 F N2 O3 |
|---|---|
| Calculated formula | C19 H27 F N2 O3 |
| SMILES | O(C(=O)N1[C@H]([C@H](O)c2c(c(F)ncc2)CC(=C)C)CCC1)C(C)(C)C |
| Title of publication | Design, synthesis and evaluation of a PLG tripeptidomimetic based on a pyridine scaffold. |
| Authors of publication | Saitton, Stina; Del Tredici, Andria L.; Mohell, Nina; Vollinga, Roeland C.; Boström, Dan; Kihlberg, Jan; Luthman, Kristina |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2004 |
| Journal volume | 47 |
| Journal issue | 26 |
| Pages of publication | 6595 - 6602 |
| a | 9.907 ± 0.0004 Å |
| b | 10.077 ± 0.0003 Å |
| c | 19.678 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1964.51 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506804.cif |
| 176729 | 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. |
1506804.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506804.cif |
| 51448 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506804 via cif-deposit CGI script. |
1506804.cif |
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Users of the data should acknowledge the original authors of the
structural data.