Crystallography Open Database

Information card for entry 7158018

Preview

Coordinates	7158018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 S
Calculated formula	C10 H10 N2 S
SMILES	S1C(=NCC1=C)Nc1ccccc1
Title of publication	Ag(I)-Catalyzed rapid access to 2-amino-4-methylenethiazolines with potential applications in bioconjugation chemistry.
Authors of publication	Xiang, Lingling; Wu, Haiting; Liang, Yunshi; Deng, Huiying; He, Yiting; Xu, Qin; Zhang, Jing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	18
Pages of publication	4060 - 4066
a	8.4613 ± 0.0005 Å
b	11.5857 ± 0.0007 Å
c	20.5398 ± 0.0013 Å
α	105.707 ± 0.004°
β	100.475 ± 0.004°
γ	90.015 ± 0.004°
Cell volume	1903.4 ± 0.2 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1374
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266174 (current)	2021-06-05	cif/ Updating files of 7158017, 7158018 Original log message: Adding full bibliography for 7158017--7158018.cif.	7158018.cif
264027	2021-04-10	cif/ Adding structures of 7158017, 7158018 via cif-deposit CGI script.	7158018.cif