Crystallography Open Database

Information card for entry 7155382

Preview

Coordinates	7155382.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-5-((3S,4S,5S)-3,5-dimethoxy-2,4,6-trimethylheptan-2-yl)furan-2(5H)-one
Formula	C16 H28 O4
Calculated formula	C16 H28 O4
SMILES	O([C@@H]([C@H]([C@@H](OC)C(C)C)C)C([C@H]1OC(=O)C=C1)(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	6.71457 ± 0.00006 Å
b	12.74183 ± 0.00011 Å
c	19.91482 ± 0.00019 Å
α	90°
β	98.6786 ± 0.0009°
γ	90°
Cell volume	1684.32 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	7155382.cif
188644	2016-11-23	cif/ Adding structures of 7155377, 7155378, 7155379, 7155380, 7155381, 7155382, 7155383, 7155384, 7155385 via cif-deposit CGI script.	7155382.cif