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Information card for entry 4113476
Preview
| Coordinates | 4113476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 F7 N O2 |
|---|---|
| Calculated formula | C27 H22 F7 N O2 |
| Title of publication | Efficient Synthesis of NK1 Receptor Antagonist Aprepitant Using a Crystallization-Induced Diastereoselective Transformation |
| Authors of publication | Karel M. J. Brands; Joseph F. Payack; Jonathan D. Rosen; Todd D. Nelson; Alexander Candelario; Mark A. Huffman; Matthew M. Zhao; Jing Li; Bridgette Craig; Zhiguo J. Song; David M. Tschaen; Karl Hansen; Paul N. Devine; Philip J. Pye; Kai Rossen; Peter G. Dormer; Robert A. Reamer; Christopher J. Welch; David J. Mathre; Nancy N. Tsou; James M. McNamara; Paul J. Reider |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 2129 - 2135 |
| a | 9.098 ± 0.004 Å |
| b | 9.876 ± 0.004 Å |
| c | 14.495 ± 0.006 Å |
| α | 102.806 ± 0.006° |
| β | 98.216 ± 0.006° |
| γ | 103.386 ± 0.006° |
| Cell volume | 1209.3 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178905 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/34. |
4113476.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113476.cif |
| 66721 | 2012-09-13 | cif/ Adding structures of 4113476 via cif-deposit CGI script. |
4113476.cif |
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Users of the data should acknowledge the original authors of the
structural data.