Crystallography Open Database

Information card for entry 7157496

Preview

Coordinates	7157496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34.5 O17.25
Calculated formula	C24 H34.5 O17.25
Title of publication	Efficient synthesis of a galectin inhibitor clinical candidate (TD139) using a Payne rearrangement/azidation reaction cascade.
Authors of publication	St-Gelais, Jacob; Denavit, Vincent; Giguère, Denis
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	20
Pages of publication	3903 - 3907
a	19.2032 ± 0.0009 Å
b	6.11 ± 0.0003 Å
c	10.9617 ± 0.0005 Å
α	90°
β	103.271 ± 0.001°
γ	90°
Cell volume	1251.81 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252915 (current)	2020-06-05	cif/ Updating files of 7157496 Original log message: Adding full bibliography for 7157496.cif.	7157496.cif
251885	2020-05-07	cif/ Adding structures of 7157496 via cif-deposit CGI script.	7157496.cif