Crystallography Open Database

Information card for entry 1554880

Preview

Coordinates	1554880.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JSGP1059
Chemical name	trans-(6Z,8Z)-1,5-Dimethylcyclonona-6,8-diene-1,5-diyl)dimethanol
Formula	C13 H22 O2
Calculated formula	C13 H22 O2
SMILES	[C@@]1(CCC[C@](/C=C\C=C/1)(CO)C)(CO)C.[C@]1(CCC[C@@](/C=C\C=C/1)(CO)C)(CO)C
Title of publication	A two-step, stereoselective synthesis of nine- and ten-membered carbocycles from phthalates.
Authors of publication	Prado, Gustavo; Veiga, Alberte X.; Fernández-Nieto, Fernando; Paleo, M. Rita; Sardina, F. Javier
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2054 - 2057
a	14.0887 ± 0.0005 Å
b	10.5929 ± 0.0004 Å
c	9.0247 ± 0.0003 Å
α	90°
β	114.771 ± 0.002°
γ	90°
Cell volume	1222.92 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation probe	x-ray
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
238176 (current)	2019-11-24	cif/ Adding structures of 1554880 via cif-deposit CGI script.	1554880.cif