Crystallography Open Database

Information card for entry 1513243

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Structure parameters

Formula	C16 H13 F3 O S
Calculated formula	C16 H13 F3 O S
SMILES	c1c(ccc(c1CC(=O)c1ccccc1)C(F)(F)F)SC
Title of publication	1,3-Carbothiolation of 4-(Trifluoromethyl)-p-Quinols: A New Access to Functionalized (Trifluoromethyl)arenes.
Authors of publication	Liu, Xiao; Pan, Ling; Dong, Jinhuan; Xu, Xianxiu; Zhang, Qian; Liu, Qun
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6242 - 6245
a	9.275 ± 0.0003 Å
b	5.21 ± 0.0001 Å
c	30.144 ± 0.0008 Å
α	90°
β	92.211 ± 0.002°
γ	90°
Cell volume	1455.56 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513243.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513243.cif
92131	2014-01-12	cif/ Adding structures of 1513242, 1513243 via cif-deposit CGI script.	1513243.cif