Crystallography Open Database

Information card for entry 1529317

Preview

Coordinates	1529317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 I N5
Calculated formula	C16 H14 I N5
SMILES	Ic1cc(ccc1)[C@@H]1Nc2n(nnn2)[C@@H](C1)c1ccccc1
Title of publication	Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2.
Authors of publication	Scheuermann, Thomas H.; Stroud, Daniel; Sleet, Christopher E.; Bayeh, Liela; Shokri, Cameron; Wang, Hanzhi; Caldwell, Charles G.; Longgood, Jamie; MacMillan, John B.; Bruick, Richard K.; Gardner, Kevin H.; Tambar, Uttam K.
Journal of publication	Journal of medicinal chemistry
Year of publication	2015
Journal volume	58
Journal issue	15
Pages of publication	5930 - 5941
a	8.499 Å
b	8.394 Å
c	11.73 Å
α	90°
β	104.19°
γ	90°
Cell volume	811.292 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.217
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154669 (current)	2015-09-06	cif/ Updating files of 1529317 Original log message: Adding full bibliography for 1529317.cif.	1529317.cif
152669	2015-08-01	cif/ Adding structures of 1529317 via cif-deposit CGI script.	1529317.cif