Crystallography Open Database

Information card for entry 4034384

Preview

Coordinates	4034384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O4 S
Calculated formula	C20 H20 N2 O4 S
SMILES	S(C(=N\C(=O)OCC)/C(=N\C(=O)OCC)/c1ccccc1)c1ccccc1
Title of publication	Cycloaddition/Electrocyclic Ring Opening Sequence between Alkynyl Sulfides and Azodicarboxylates To Provide <i>N</i>,<i>N</i>-Dicarbamoyl 2-Iminothioimidates.
Authors of publication	Narangoda, Chandima J.; Kakeshpour, Tayeb; Lex, Timothy R.; Redden, Brandon K.; Moore, Madelyn A.; Frank, Emma M.; McMillen, Colin D.; Wiskur, Sheryl L.; Kitaygorodskiy, Alex; Jackson, James E.; Whitehead, Daniel C.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	15
Pages of publication	9734 - 9743
a	9.6872 ± 0.0009 Å
b	12.243 ± 0.0012 Å
c	16.6225 ± 0.0015 Å
α	90°
β	102.063 ± 0.003°
γ	90°
Cell volume	1927.9 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0395
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
222922 (current)	2019-11-04	cif/ Adding structures of 4034384 via cif-deposit CGI script.	4034384.cif