Crystallography Open Database

Information card for entry 7051998

7051997 << 7051998 >> 7051999

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Coordinates	7051998.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	aprepitant, form I
Formula	C23 H21 F7 N4 O3
Calculated formula	C23 H21 F7 N4 O3
Title of publication	Packing polymorphism of a conformationally flexible molecule (aprepitant)
Authors of publication	Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Wieser, Josef; Griesser, Ulrich J.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	10
Pages of publication	1677
a	7.421 ± 0.004 Å
b	7.71 ± 0.004 Å
c	42.2 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2414.5 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0532
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180073 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19.	7051998.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051998.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051998.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051998.cif