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Information card for entry 1511977
Preview
| Coordinates | 1511977.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H25 F N O2.5 |
|---|---|
| Calculated formula | C21 H25 F N O2.5 |
| SMILES | FCCOc1ccc(cc1)CN1CCC2(CC1)OCc1c2cccc1.O |
| Title of publication | Synthesis and evaluation of novel (18)F-labeled spirocyclic piperidine derivatives as σ1 receptor ligands for positron emission tomography imaging. |
| Authors of publication | Li, Yan; Wang, Xia; Zhang, Jinming; Deuther-Conrad, Winnie; Xie, Fang; Zhang, Xiaojun; Liu, Jian; Qiao, Jinping; Cui, Mengchao; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2013 |
| Journal volume | 56 |
| Journal issue | 9 |
| Pages of publication | 3478 - 3491 |
| a | 21.457 ± 0.01 Å |
| b | 5.787 ± 0.003 Å |
| c | 29.727 ± 0.015 Å |
| α | 90° |
| β | 98.372 ± 0.015° |
| γ | 90° |
| Cell volume | 3652 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1511977.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. |
1511977.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1511977.cif |
| 87161 | 2013-07-14 | cif/ Adding structures of 1511977 via cif-deposit CGI script. |
1511977.cif |
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Users of the data should acknowledge the original authors of the
structural data.