Crystallography Open Database

Information card for entry 1543598

Preview

Coordinates	1543598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 F3 O S
Calculated formula	C13 H11 F3 O S
SMILES	C1(CC(=C(C1=O)c1ccc(cc1)F)SCC)(F)F
Title of publication	Controlled Ring-Opening of Siloxydifluorocyclopropanes for Carbocyclization: Synthesis of Difluorocyclopentenones.
Authors of publication	Song, Xiaoning; Tian, Shuangquan; Zhao, Ziming; Zhu, Dongsheng; Wang, Mang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3414 - 3417
a	12.939 ± 0.001 Å
b	8.252 ± 0.0008 Å
c	11.878 ± 0.0008 Å
α	90°
β	102.167 ± 0.007°
γ	90°
Cell volume	1239.76 ± 0.18 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
184981 (current)	2016-08-05	cif/ Updating files of 1543598 Original log message: Adding full bibliography for 1543598.cif.	1543598.cif
184133	2016-07-02	cif/ Adding structures of 1543598 via cif-deposit CGI script.	1543598.cif