Crystallography Open Database

Information card for entry 4503629

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Structure parameters

Formula	C29 H21 F3 N4 O4 S
Calculated formula	C29 H21 F3 N4 O4 S
SMILES	s1c2cccc(Oc3ncnc(c4ccc(C(F)(F)F)cc4)c3)c2nc1NC(=O)C.OC(=O)/C=C/c1ccccc1
Title of publication	Physicochemical Properties of Pharmaceutical Co-Crystals: A Case Study of Ten AMG 517 Co-Crystals
Authors of publication	Stanton, Mary K.; Bak, Annette
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	10
Pages of publication	3856
a	9.5364 ± 0.0017 Å
b	11.326 ± 0.002 Å
c	13.502 ± 0.002 Å
α	65.312 ± 0.003°
β	88.844 ± 0.003°
γ	87.819 ± 0.003°
Cell volume	1324.1 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4503629.cif
179571	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/36.	4503629.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503629.cif
41673	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503629 via cif-deposit CGI script.	4503629.cif