Crystallography Open Database

Information card for entry 1568673

Preview

Coordinates	1568673.cif
Original IUCr paper	HTML

Structure parameters

Common name	(1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
Chemical name	(1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-ol
Formula	C12 H13 F3 O2
Calculated formula	C12 H13 F3 O2
SMILES	FC(F)(F)[C@@H](O)[C@@H]1[C@H](O)c2c(CC1)cccc2
Title of publication	(1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
Authors of publication	Radan, Kristian; Cotman, Andrej Emanuel; Lozinšek, Matic
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	3
Pages of publication	x230217
a	7.75558 ± 0.0001 Å
b	9.02843 ± 0.0001 Å
c	15.5656 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1089.91 ± 0.02 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
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	0.0291
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
281914 (current)	2023-03-16	cif/ Adding structures of 1568673 via cif-deposit CGI script.	1568673.cif