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Information card for entry 2011720
Preview
| Coordinates | 2011720.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C17 H23 N O2 |
|---|---|
| Calculated formula | C17 H23 N O2 |
| SMILES | COc1ccc2CCC[C@@H](c2c1)CCNC(=O)C1CC1 |
| Title of publication | Absolute configuration of <i>N</i>-[(–)-2-(7-methoxy-1,2,3,4-tetrahydro-1-naphthyl)ethyl]cyclopropylcarboxamide, a highly potent and selective melatonin analogue |
| Authors of publication | Abdelhalim, Guelzim; Belloli, Emmanuelle; Yous, Said; Vaccher, Claude |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 1 |
| Pages of publication | 100 - 101 |
| a | 6.6653 ± 0.0006 Å |
| b | 5.0767 ± 0.0004 Å |
| c | 22.615 ± 0.002 Å |
| α | 90° |
| β | 95.262 ± 0.002° |
| γ | 90° |
| Cell volume | 762.02 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 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 all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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