Crystallography Open Database

Information card for entry 4503630

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Structure parameters

Formula	C26 H23 F3 N4 O4 S
Calculated formula	C26 H23 F3 N4 O4 S
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	62.498 ± 0.018 Å
b	8.116 ± 0.002 Å
c	19.87 ± 0.006 Å
α	90°
β	94.141 ± 0.009°
γ	90°
Cell volume	10052 ± 5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503630.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.	4503630.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503630.cif
41674	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503630 via cif-deposit CGI script.	4503630.cif