Crystallography Open Database

Information card for entry 4036682

Preview

Coordinates	4036682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 F4 O4
Calculated formula	C13 H14 F4 O4
SMILES	FC1(F)[C@@H](O)[C@H](O[C@H](O)C1(F)F)COCc1ccccc1
Title of publication	Enantioselective Synthesis of Dideoxy-tetrafluorinated Hexoses.
Authors of publication	Golten, Samuel; Fontenelle, Clément Q; Timofte, Roxana S.; Bailac, Laura; Light, Mark; Sebban, Muriel; Oulyadi, Hassan; Linclau, Bruno
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	11
Pages of publication	4434 - 4453
a	8.4477 ± 0.0002 Å
b	6.0345 ± 0.0002 Å
c	13.8768 ± 0.0004 Å
α	90°
β	104.753 ± 0.002°
γ	90°
Cell volume	684.09 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0505
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
235077 (current)	2019-11-23	cif/ Adding structures of 4036682, 4036683, 4036684, 4036685, 4036686, 4036687, 4036688, 4036689, 4036690, 4036691, 4036692 via cif-deposit CGI script.	4036682.cif