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Information card for entry 1503454
Preview
| Coordinates | 1503454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H22 N2 O4 |
|---|---|
| Calculated formula | C25 H22 N2 O4 |
| SMILES | O(Cc1ccccc1)c1cncc(c1)[C@H]1C[C@@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1 |
| Title of publication | Chemistry and Behavioral Studies Identify Chiral Cyclopropanes as Selective α4β2-Nicotinic Acetylcholine Receptor Partial Agonists Exhibiting an Antidepressant Profile. |
| Authors of publication | Zhang, Hankun; Tückmantel, Werner; Eaton, J. Brek; Yuen, Po-Wai; Yu, Li-Fang; Bajjuri, Krishna Mohan; Fedolak, Allison; Wang, Daguang; Ghavami, Afshin; Caldarone, Barbara; Paterson, Neil E.; Lowe, David A.; Brunner, Daniela; Lukas, Ronald J.; Kozikowski, Alan P. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2012 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 717 - 724 |
| a | 6.2608 ± 0.0002 Å |
| b | 27.9762 ± 0.002 Å |
| c | 11.5615 ± 0.0004 Å |
| α | 89.99 ± 0.006° |
| β | 90.002 ± 0.006° |
| γ | 89.995 ± 0.006° |
| Cell volume | 2025.04 ± 0.17 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 significantly intense reflections | 0.0584 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503454.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503454.cif |
| 37833 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503454 via cif-deposit CGI script. |
1503454.cif |
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Users of the data should acknowledge the original authors of the
structural data.