Crystallography Open Database

Information card for entry 1546771

Preview

Coordinates	1546771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F3 O2 S
Calculated formula	C17 H13 F3 O2 S
SMILES	S(c1c(cccc1)C(=O)O)C(=C\C(F)(F)F)/c1ccc(cc1)C
Title of publication	Iron-Catalyzed Intermolecular Hydrothiolation of Internal Alkynes with Thiosalicylic Acids, and Sequential Intramolecular Cyclization Reaction.
Authors of publication	Sonehara, Taro; Murakami, Shogo; Yamazaki, Sae; Kawatsura, Motoi
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4299 - 4302
a	6.195 ± 0.0019 Å
b	9.868 ± 0.003 Å
c	13.376 ± 0.004 Å
α	77.035 ± 0.017°
β	85.51 ± 0.03°
γ	89.77 ± 0.03°
Cell volume	794.3 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200732 (current)	2017-09-12	cif/ Updating files of 1546771 Original log message: Adding full bibliography for 1546771.cif.	1546771.cif
199652	2017-08-09	cif/ Adding structures of 1546771 via cif-deposit CGI script.	1546771.cif