Information card for entry 4113476

Structure parameters

• 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 ų
• 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