Crystallography Open Database

Information card for entry 4036269

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Structure parameters

Formula	C14 H14 Cl3 N O2
Calculated formula	C14 H14 Cl3 N O2
SMILES	ClC(Cl)(Cl)C1=N[C@@]2(O)[C@H]3[C@H]4[C@@H]([C@H](C=C3)[C@]2(O1)C)CC=C4.ClC(Cl)(Cl)C1=N[C@]2(O)[C@@H]3[C@@H]4[C@H]([C@@H](C=C3)[C@@]2(O1)C)CC=C4
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	7.9798 ± 0.0012 Å
b	16.263 ± 0.003 Å
c	11.1573 ± 0.0017 Å
α	90°
β	101.434 ± 0.0018°
γ	90°
Cell volume	1419.2 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036269.cif
234487	2019-11-23	cif/ Adding structures of 4036269, 4036270, 4036271, 4036272 via cif-deposit CGI script.	4036269.cif