Crystallography Open Database

Information card for entry 4113477

Preview

Coordinates	4113477.cif
Original paper (by DOI)	HTML

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	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 F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113477.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113477.cif
66722	2012-09-13	cif/ Adding structures of 4113477 via cif-deposit CGI script.	4113477.cif