Crystallography Open Database

Information card for entry 7056234

Preview

Coordinates	7056234.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,7-Dimethyl-2H-chromen-2-thione
Formula	C11 H10 O S
Calculated formula	C11 H10 O S
SMILES	O1C(=S)C=C(c2ccc(cc12)C)C
Title of publication	The Effect of Chalcogen Substitution on the Structure and Spectroscopy of 4,7-Dimethyl-2H-chromen-2-one/thione Analogues
Authors of publication	Delgado Espinosa, Zuly; Saeed, Aamer; Mahmood, Shamsul; Echeverría, Gustavo A.; Piro, Oscar E.; Erben, Mauricio Federico Federico
Journal of publication	New J. Chem.
Year of publication	2017
a	11.0492 ± 0.0008 Å
b	6.9453 ± 0.0006 Å
c	13.528 ± 0.001 Å
α	90°
β	107.219 ± 0.008°
γ	90°
Cell volume	991.61 ± 0.14 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
209173 (current)	2018-07-21	cif/ Updating space group information in entries 1544721, 1544360, 2240371, 4125252, 4341616, 4341617, 4345475, 4513163, 7056234, 7155391, 7223892, 7229961.	7056234.cif
196970	2017-05-25	cif/ Adding structures of 7056234 via cif-deposit CGI script.	7056234.cif