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Information card for entry 1501660
Preview
| Coordinates | 1501660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H26 N2 O2 |
|---|---|
| Calculated formula | C26 H26 N2 O2 |
| SMILES | C1(OC(=O)N2CCN(C[C@H]12)[C@@H](C)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis and separation of the enantiomers of the neuropeptide S receptor antagonist (9R/S)-3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide (SHA 68). |
| Authors of publication | Trapella, Claudio; Pela, Michela; Del Zoppo, Luisa; Calo, Girolamo; Camarda, Valeria; Ruzza, Chiara; Cavazzini, Alberto; Costa, Valentina; Bertolasi, Valerio; Reinscheid, Rainer K.; Salvadori, Severo; Guerrini, Remo |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2011 |
| Journal volume | 54 |
| Journal issue | 8 |
| Pages of publication | 2738 - 2744 |
| a | 11.2339 ± 0.0002 Å |
| b | 11.6808 ± 0.0003 Å |
| c | 16.4783 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2162.3 ± 0.09 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1501660.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501660.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501660.cif |
| 35017 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501660 via cif-deposit CGI script. |
1501660.cif |
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Users of the data should acknowledge the original authors of the
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