Crystallography Open Database

Information card for entry 4132723

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Coordinates	4132723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 F N O3
Calculated formula	C25 H22 F N O3
SMILES	C(=O)([C@@H]1[C@@H]([C@@H](CN1C1(c2ccccc2)c2ccccc2c2ccccc12)O)F)OC
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	9.9574 ± 0.0007 Å
b	8.8817 ± 0.0007 Å
c	10.7882 ± 0.0009 Å
α	90°
β	90.883 ± 0.007°
γ	90°
Cell volume	953.98 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
242644 (current)	2019-11-26	cif/ Adding structures of 4132723 via cif-deposit CGI script.	4132723.cif