Crystallography Open Database

Information card for entry 4131644

Preview

Coordinates	4131644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl N O5
Calculated formula	C15 H12 Cl N O5
SMILES	ClC1=C[C@@H]2ON([C@H]1[C@@]1(OC1)C2=O)C(=O)OCc1ccccc1.ClC1=C[C@H]2ON([C@@H]1[C@]1(OC1)C2=O)C(=O)OCc1ccccc1
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	6.4757 ± 0.0002 Å
b	17.3858 ± 0.0005 Å
c	12.233 ± 0.0004 Å
α	90°
β	98.468 ± 0.002°
γ	90°
Cell volume	1362.24 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0402
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
241820 (current)	2019-11-25	cif/ Adding structures of 4131644 via cif-deposit CGI script.	4131644.cif