Crystallography Open Database

Information card for entry 4128616

Preview

Coordinates	4128616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 O6
Calculated formula	C21 H32 O6
SMILES	O1[C@@H]2[C@]3([C@H](C(CC2)(C)C)[C@H](O)[C@H](O)[C@]2(OC(=CC(=O)[C@]32OC1(C)C)C)C)C.O1[C@H]2[C@@]3([C@@H](C(CC2)(C)C)[C@@H](O)[C@@H](O)[C@@]2(OC(=CC(=O)[C@@]32OC1(C)C)C)C)C
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	11.3869 ± 0.0006 Å
b	11.0755 ± 0.0006 Å
c	16.4649 ± 0.0009 Å
α	90°
β	106.017 ± 0.0007°
γ	90°
Cell volume	1995.87 ± 0.19 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0433
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
221697 (current)	2019-11-03	cif/ Adding structures of 4128616 via cif-deposit CGI script.	4128616.cif