Crystallography Open Database

Information card for entry 4027574

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Structure parameters

Common name	anti-36
Formula	C16 H13 F5 O2
Calculated formula	C16 H13 F5 O2
SMILES	FC(F)([C@](O)(c1ccccc1)C(F)(F)F)[C@H](O)c1ccccc1.FC(F)([C@@](O)(c1ccccc1)C(F)(F)F)[C@@H](O)c1ccccc1
Title of publication	Synthesis of Pentafluorinated β-Hydroxy Ketones
Authors of publication	Peng Zhang; Christian Wolf
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8840 - 8844
a	26.308 ± 0.004 Å
b	7.3631 ± 0.0012 Å
c	18.361 ± 0.003 Å
α	90°
β	127.008 ± 0.002°
γ	90°
Cell volume	2840.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027574.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027574.cif
81658	2013-04-15	cif/ Adding structures of 4027574 via cif-deposit CGI script.	4027574.cif