Crystallography Open Database

Information card for entry 4519004

4519003 << 4519004 >> 4519005

Preview

Coordinates	4519004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 S
Calculated formula	C16 H12 N2 S
SMILES	S1c2c(C(C#N)(C\1=N\c1ccccc1)C)cccc2
Title of publication	Chemoselective Ullmann Reaction of α-Trisubstituted Thioamides: Synthesis of Novel 2-Iminobenzothiolanes.
Authors of publication	Bhattacharya, Anwesha; Thirupathi, Annaram; Natarajan, Pradeep; Peruncheralathan, Saravanan
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	32
Pages of publication	21169 - 21180
a	8.1526 ± 0.0002 Å
b	9.0963 ± 0.0002 Å
c	10.4069 ± 0.0002 Å
α	106.308 ± 0.002°
β	104.374 ± 0.002°
γ	103.637 ± 0.002°
Cell volume	677.68 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0424
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.0462
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268429 (current)	2021-09-03	cif/ Adding structures of 4519004 via cif-deposit CGI script.	4519004.cif