Crystallography Open Database

Information card for entry 1529301

Preview

Coordinates	1529301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N3 O3
Calculated formula	C13 H18 N3 O3
Title of publication	Small molecule antagonists of cell-surface heparan sulfate and heparin‒protein interactions
Authors of publication	Weiss, Ryan J.; Gordts, Philip L. S. M.; Le, Dzung; Xu, Ding; Esko, Jeffrey D.; Tor, Yitzhak
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5984
a	6.2877 ± 0.0007 Å
b	8.8655 ± 0.0009 Å
c	12.0399 ± 0.0013 Å
α	102.993 ± 0.005°
β	91.548 ± 0.006°
γ	92.63 ± 0.006°
Cell volume	652.79 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170938 (current)	2015-12-09	cif/ Updating files of 1529300, 1529301, 1529302, 1529303 Original log message: Adding full bibliography for 1529300--1529303.cif.	1529301.cif
152627	2015-07-30	cif/ Adding structures of 1529300, 1529301, 1529302, 1529303 via cif-deposit CGI script.	1529301.cif