Crystallography Open Database

Information card for entry 4128617

Preview

Coordinates	4128617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H46 Cl2 O4
Calculated formula	C27 H46 Cl2 O4
SMILES	O1[C@H]2C[C@H]3CCCC[C@@]3(C[C@@]2([C@@H](O)O[C@H]1[C@@]1(C[C@@]2(CCCC[C@H]2C[C@H]1O)C)C)C)C.C(Cl)Cl.O1[C@@H]2C[C@@H]3CCCC[C@]3(C[C@]2([C@H](O)O[C@@H]1[C@]1(C[C@]2(CCCC[C@@H]2C[C@@H]1O)C)C)C)C.C(Cl)Cl
Title of publication	A Radical-Polar Crossover Annulation To Access Terpenoid Motifs.
Authors of publication	Thomas, William P.; Schatz, Devon J.; George, David T.; Pronin, Sergey V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	31
Pages of publication	12246 - 12250
a	6.1836 ± 0.0004 Å
b	31.5163 ± 0.0019 Å
c	15.3756 ± 0.0009 Å
α	90°
β	97.1381 ± 0.0008°
γ	90°
Cell volume	2973.2 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
221698 (current)	2019-11-03	cif/ Adding structures of 4128617 via cif-deposit CGI script.	4128617.cif