Crystallography Open Database

Information card for entry 4131643

Preview

Coordinates	4131643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 N O7 Si
Calculated formula	C33 H35 N O7 Si
SMILES	[Si](c1ccccc1)(c1ccccc1)(OC[C@@]12ON([C@]([C@]3(OC3)C1=O)(CO)C=C2)C(=O)OCc1ccccc1)C(C)(C)C.[Si](c1ccccc1)(c1ccccc1)(OC[C@]12ON([C@@]([C@@]3(OC3)C1=O)(CO)C=C2)C(=O)OCc1ccccc1)C(C)(C)C
Title of publication	Highly Functionalized Tricyclic Oxazinanones via Pairwise Oxidative Dearomatization and N-Hydroxycarbamate Dehydrogenation: Molecular Diversity Inspired by Tetrodotoxin.
Authors of publication	Good, Steffen N.; Sharpe, Robert J.; Johnson, Jeffrey S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	36
Pages of publication	12422 - 12425
a	9.9577 ± 0.0006 Å
b	9.9793 ± 0.0007 Å
c	16.4948 ± 0.001 Å
α	78.033 ± 0.003°
β	88.852 ± 0.003°
γ	69.725 ± 0.003°
Cell volume	1501.73 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241819 (current)	2019-11-25	cif/ Adding structures of 4131643 via cif-deposit CGI script.	4131643.cif