Crystallography Open Database

Information card for entry 4037032

Preview

Coordinates	4037032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 Cl4 N O2 S
Calculated formula	C13 H11 Cl4 N O2 S
SMILES	ClC1=C(Cl)C(=C(Cl)[C@H]2SC(=O)/C(=C\3OCC(N3)(C)C)[C@@H]12)Cl.ClC1=C(Cl)C(=C(Cl)[C@@H]2SC(=O)/C(=C\3OCC(N3)(C)C)[C@H]12)Cl
Title of publication	Synthesis, Structure, and Unusual Reactivity of a Stable 3-(Oxazolidin-2-ylidene)thiophen-2-one.
Authors of publication	Aitken, R. Alan; Harper, Andrew D.; Slawin, Alexandra M. Z.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	21
Pages of publication	10527 - 10531
a	12.395 ± 0.004 Å
b	6.2567 ± 0.0017 Å
c	19.489 ± 0.006 Å
α	90°
β	95.322 ± 0.005°
γ	90°
Cell volume	1504.9 ± 0.8 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.061
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	0.932
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235588 (current)	2019-11-23	cif/ Adding structures of 4037032 via cif-deposit CGI script.	4037032.cif