Crystallography Open Database

Information card for entry 2312776

Preview

Coordinates	2312776.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 2-sulfanylidene-2<i>H</i>-chromene-3-carbothioate
Formula	C12 H10 O2 S2
Calculated formula	C12 H10 O2 S2
Title of publication	Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Authors of publication	Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	3
Pages of publication	170 - 180
a	12.5314 ± 0.0005 Å
b	6.7175 ± 0.0003 Å
c	27.7746 ± 0.001 Å
α	90°
β	92.7398 ± 0.0014°
γ	90°
Cell volume	2335.38 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
297905 (current)	2025-02-27	cif/ Adding structures of 2312774, 2312775, 2312776, 2312777, 2312778, 2312779 via cif-deposit CGI script.	2312776.cif