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CIF Information Card
Information card for 7101714
7101713 << 7101714 >> 7101715Preview
|
Coordinates |
7101714.cif |
Structure parameters
| Common name | (7S,7aR)-3-Acetyl-4-benzyl-7-methyl-1,4,5,6,7,7a- hexahydropyrrolo(3,2-b)pyridin-2-one |
| Formula | - C17 H20 N2 O2 - |
| Calculated formula | - C17 H20 N2 O2 - |
| Title of publication | Stereospecific construction of substituted piperidines. Synthesis of (-)-paroxetine and (+)-laccarin. |
| Authors of publication | Bower, John F; Riis-Johannessen, Thomas; Szeto, Peter; Whitehead, Andrew J; Gallagher, Timothy |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2007 |
| Journal issue | 7 |
| Pages of publication | 728 - 730 |
| a | 9.6357 ± 0.0016 Å |
| b | 14.869 ± 0.003 Å |
| c | 10.9996 ± 0.0017 Å |
| α | 90° |
| β | 103.461 ± 0.005° |
| γ | 90° |
| Cell volume | 1532.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 1 21 1 |
| Hall symmetry space group | P 2yb |
| Residual factor for all reflections | 0.0722 |
| Residual factor for observed reflections | 0.0647 |
| Weighted residual factors for the observed reflections | 0.1679 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for observed reflections | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |