Crystallography Open Database

Information card for entry 2311973

2311972 << 2311973 >> 2311974

Preview

Coordinates	2311973.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(4-Hexyloxy-3-hydroxyphenyl)ethanone
Formula	C14 H20 O3
Calculated formula	C14 H20 O3
SMILES	O=C(c1ccc(OCCCCCC)c(O)c1)C
Title of publication	A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-hexyloxy-3-hydroxyphenyl)ethanone.
Authors of publication	Suárez, Sebastián; Manzano, Veronica E.; Fantoni, Adolfo C.; Halac, Emilia; Baggio, Ricardo; Cukiernik, Fabio D.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1137 - 1143
a	7.9565 ± 0.0003 Å
b	8.5027 ± 0.0003 Å
c	11.0842 ± 0.0003 Å
α	77.857 ± 0.003°
β	76.632 ± 0.003°
γ	62.158 ± 0.004°
Cell volume	640.51 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
246194 (current)	2019-12-26	cif/ Adding structures of 2311973 via cif-deposit CGI script.	2311973.cif