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Information card for entry 1511779
Preview
| Coordinates | 1511779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H26 F2 O4 |
|---|---|
| Calculated formula | C21 H26 F2 O4 |
| SMILES | FC(F)(C(=O)C12CC3CC(CC(C1)C3)C2)C(O)c1ccc(cc1)C(=O)C.O |
| Title of publication | Evaluation of Difluoromethyl Ketones as Agonists of the γ-Aminobutyric Acid Type B (GABAB) Receptor. |
| Authors of publication | Han, Changho; Salyer, Amy E.; Kim, Eun Hoo; Jiang, Xinyi; Jarrard, Rachel E.; Powers, Matthew S.; Kirchhoff, Aaron M.; Salvador, Tolani K.; Chester, Julia A.; Hockerman, Gregory H.; Colby, David A. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2013 |
| Journal volume | 56 |
| Journal issue | 6 |
| Pages of publication | 2456 - 2465 |
| a | 20.784 ± 0.005 Å |
| b | 10.63 ± 0.002 Å |
| c | 8.5364 ± 0.0019 Å |
| α | 90° |
| β | 90.131 ± 0.016° |
| γ | 90° |
| Cell volume | 1886 ± 0.7 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.135 |
| Residual factor for significantly intense reflections | 0.105 |
| Weighted residual factors for significantly intense reflections | 0.244 |
| Weighted residual factors for all reflections included in the refinement | 0.271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1511779.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. |
1511779.cif |
| 85698 | 2013-05-07 | cif/ Adding structures of 1511779 via cif-deposit CGI script. |
1511779.cif |
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Users of the data should acknowledge the original authors of the
structural data.