Crystallography Open Database

Information card for entry 4036272

Preview

Coordinates	4036272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl4 N O2
Calculated formula	C11 H11 Cl4 N O2
SMILES	ClC(Cl)(Cl)C1O[C@]2(C(=O)C=C([C@H](Cl)[C@]2(N=1)C)C)C.ClC(Cl)(Cl)C1O[C@@]2(C(=O)C=C([C@@H](Cl)[C@@]2(N=1)C)C)C
Title of publication	Competitive Pseudopericyclic [3,3]- and [3,5]-Sigmatropic Rearrangements of Trichloroacetimidates.
Authors of publication	Sharma, Shikha; Rajale, Trideep; Unruh, Daniel K.; Birney, David M.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	23
Pages of publication	11734 - 11743
a	10.143 ± 0.0017 Å
b	14.482 ± 0.003 Å
c	10.4728 ± 0.0018 Å
α	90°
β	114.874 ± 0.002°
γ	90°
Cell volume	1395.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0282
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
234487 (current)	2019-11-23	cif/ Adding structures of 4036269, 4036270, 4036271, 4036272 via cif-deposit CGI script.	4036272.cif