Crystallography Open Database

Information card for entry 2312779

Preview

Coordinates	2312779.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 8-methoxy-2-sulfanylidene-2<i>H</i>-chromene-3-carbothioate
Formula	C13 H12 O3 S2
Calculated formula	C13 H12 O3 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	6.9815 ± 0.0003 Å
b	11.7185 ± 0.0004 Å
c	15.9642 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1306.07 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.237
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.	2312779.cif