Crystallography Open Database

Information card for entry 4513800

Preview

Coordinates	4513800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N3 O4
Calculated formula	C22 H21 N3 O4
SMILES	n1(nnc2[C@@H](CC[C@@]3(c12)CO3)OC(=O)c1ccccc1)Cc1ccc(cc1)OC.n1(nnc2[C@H](CC[C@]3(c12)CO3)OC(=O)c1ccccc1)Cc1ccc(cc1)OC
Title of publication	Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity.
Authors of publication	Morgen, Michael; Jöst, Christian; Malz, Mona; Janowski, Robert; Niessing, Dierk; Klein, Christian D.; Gunkel, Nikolas; Miller, Aubry K.
Journal of publication	ACS chemical biology
Year of publication	2016
Journal volume	11
Journal issue	4
Pages of publication	1001 - 1011
a	12.8402 ± 0.0008 Å
b	5.0878 ± 0.0003 Å
c	29.1529 ± 0.0017 Å
α	90°
β	100.425 ± 0.001°
γ	90°
Cell volume	1873.07 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
182488 (current)	2016-05-04	cif/ Updating files of 4513800 Original log message: Adding full bibliography for 4513800.cif.	4513800.cif
174626	2016-01-21	cif/ Adding structures of 4513800 via cif-deposit CGI script.	4513800.cif