Crystallography Open Database

Information card for entry 4037028

Preview

Coordinates	4037028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 N3 O2 S2
Calculated formula	C9 H7 N3 O2 S2
SMILES	S1C(=NS/C1=C\N(=O)=O)Nc1ccccc1
Title of publication	Formation of 1,4,2-Dithiazolidines or 1,3-Thiazetidines from 1,1-Dichloro-2-nitroethene and Phenylthiourea Derivatives.
Authors of publication	Feng, Yian; Zou, Minming; Song, Runjiang; Shao, Xusheng; Li, Zhong; Qian, Xuhong
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	21
Pages of publication	10321 - 10327
a	7.2909 ± 0.0007 Å
b	11.6393 ± 0.0012 Å
c	13.0096 ± 0.0012 Å
α	90°
β	103.522 ± 0.002°
γ	90°
Cell volume	1073.4 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0698
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
235584 (current)	2019-11-23	cif/ Adding structures of 4037028 via cif-deposit CGI script.	4037028.cif