Crystallography Open Database

Information card for entry 4035388

Preview

Coordinates	4035388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O4 S2
Calculated formula	C16 H18 N2 O4 S2
SMILES	C1N(S(=O)(=O)c2ccc(cc2)C)N(C1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Synthesis of C-Unsubstituted 1,2-Diazetidines and Their Ring-Opening Reactions via Selective N-N Bond Cleavage.
Authors of publication	Chaminda Lakmal, Hetti Handi; Xu, Joanna Xiuzhu; Xu, Xue; Ahmed, Bassem; Fong, Christopher; Szalda, David J.; Ramig, Keith; Sygula, Andrzej; Webster, Charles Edwin; Zhang, Dongmao; Cui, Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9497 - 9503
a	10.9173 ± 0.0006 Å
b	10.9173 ± 0.0006 Å
c	15.0401 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1792.59 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
226845 (current)	2019-11-11	cif/ Adding structures of 4035388 via cif-deposit CGI script.	4035388.cif