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Information card for entry 4113475
Preview
Coordinates | 4113475.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H19 F6 N O3 |
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Calculated formula | C21 H19 F6 N O3 |
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 | 12.644 ± 0.002 Å |
b | 17.879 ± 0.002 Å |
c | 9.382 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2120.9 ± 0.5 Å3 |
Cell temperature | 294 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for significantly intense reflections | 0.128 |
Weighted residual factors for significantly intense reflections | 0.315 |
Goodness-of-fit parameter for significantly intense reflections | 1.078 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/4113475.html
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