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Information card for entry 4113477
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Coordinates | 4113477.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H22 F7 N O2 |
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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 | 11.547 ± 0.001 Å |
b | 7.422 ± 0.001 Å |
c | 14.5184 ± 0.0008 Å |
α | 90° |
β | 100.326 ± 0.007° |
γ | 90° |
Cell volume | 1224.1 ± 0.2 Å3 |
Cell temperature | 294 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for significantly intense reflections | 0.076 |
Weighted residual factors for significantly intense reflections | 0.222 |
Weighted residual factors for all reflections included in the refinement | 0.257 |
Goodness-of-fit parameter for significantly intense reflections | 1.057 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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