Crystallography Open Database

Information card for entry 4132725

Preview

Coordinates	4132725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 F N O5
Calculated formula	C17 H22 F N O5
SMILES	C(=O)([C@@H]1[C@H]([C@H](CN1C(=O)OC(C)(C)C)O)F)OCc1ccccc1
Title of publication	3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation.
Authors of publication	Testa, Andrea; Lucas, Xavier; Castro, Guilherme V.; Chan, Kwok-Ho; Wright, Jane E.; Runcie, Andrew C.; Gadd, Morgan S.; Harrison, William T. A.; Ko, Eun-Jung; Fletcher, Daniel; Ciulli, Alessio
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	29
Pages of publication	9299 - 9313
a	8.61245 ± 0.00005 Å
b	10.21862 ± 0.00006 Å
c	18.99958 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	1672.1 ± 0.017 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242646 (current)	2019-11-26	cif/ Adding structures of 4132725 via cif-deposit CGI script.	4132725.cif