Crystallography Open Database

Information card for entry 4132571

Preview

Coordinates	4132571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 O2
Calculated formula	C16 H26 O2
SMILES	OC[C@H]1O[C@@H]2[C@@](C1)([C@@H]1CCCC(=C)[C@]1(CC2)C)C.OC[C@@H]1O[C@H]2[C@](C1)([C@H]1CCCC(=C)[C@@]1(CC2)C)C
Title of publication	Divergent Synthesis of Pyrone Diterpenes via Radical Cross Coupling.
Authors of publication	Merchant, Rohan R.; Oberg, Kevin M.; Lin, Yutong; Novak, Alexander J. E.; Felding, Jakob; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7462 - 7465
a	17.2768 ± 0.0012 Å
b	7.2505 ± 0.0005 Å
c	11.1446 ± 0.0008 Å
α	90°
β	96.356 ± 0.003°
γ	90°
Cell volume	1387.45 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
242525 (current)	2019-11-26	cif/ Adding structures of 4132571 via cif-deposit CGI script.	4132571.cif