Crystallography Open Database

Information card for entry 7155381

Preview

Coordinates	7155381.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3S,4S,5S)-2,4,6,6-tetramethyloct-7-ene-3,5-diol
Formula	C12 H24 O2
Calculated formula	C12 H24 O2
SMILES	O[C@@H]([C@H]([C@@H](O)C(C)C)C)C(C=C)(C)C
Title of publication	Synthesis and biological evaluation of simplified pironetin analogues with modifications in the side chain and the lactone ring.
Authors of publication	Roldán, Steven; Cardona, Adrià; Conesa, Laura; Murga, Juan; Falomir, Eva; Carda, Miguel; Marco, J. Alberto
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	15
Journal issue	1
Pages of publication	220 - 232
a	6.35866 ± 0.00012 Å
b	9.99503 ± 0.00017 Å
c	20.4733 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1301.18 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0469
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
191755 (current)	2017-02-04	cif/ Updating files of 7155377, 7155378, 7155379, 7155380, 7155381, 7155382, 7155383, 7155384, 7155385 Original log message: Adding full bibliography for 7155377--7155385.cif.	7155381.cif
188644	2016-11-23	cif/ Adding structures of 7155377, 7155378, 7155379, 7155380, 7155381, 7155382, 7155383, 7155384, 7155385 via cif-deposit CGI script.	7155381.cif