Crystallography Open Database

Information card for entry 7113541

Preview

Coordinates	7113541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 F3 N O2 S
Calculated formula	C11 H8 F3 N O2 S
SMILES	S(=O)(=O)([C@]1([C@@H](C1)C(F)(F)F)C#N)c1ccccc1.S(=O)(=O)([C@@]1([C@H](C1)C(F)(F)F)C#N)c1ccccc1
Title of publication	A convenient stereoselective synthesis of trifluoromethyl-substituted polyfunctionalized cyclopropane: synthesis of (±)-trans-trifluoronorcoronamic acid
Authors of publication	Jiang, Biao; Zhang, Fangjiang; Xiong, Wennan
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	4
Pages of publication	536 - 537
a	22.596 ± 0.008 Å
b	5.881 ± 0.003 Å
c	20.446 ± 0.007 Å
α	90°
β	118.55 ± 0.03°
γ	90°
Cell volume	2386.6 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7103976
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209791 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7103976, 7113541. Marking entry 7113541 as a duplicate of entry 7103976.	7113541.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113541.cif
115120	2014-06-02	cif/ Adding structures of 7113541 via cif-deposit CGI script.	7113541.cif