Crystallography Open Database

Information card for entry 7229603

Preview

Coordinates	7229603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 F15 N2 S3
Calculated formula	C21 H15 F15 N2 S3
SMILES	S(F)(F)(F)(F)(F)c1ccc(C2N[C@@H](c3ccc(S(F)(F)(F)(F)F)cc3)[C@H](N=2)c2ccc(S(F)(F)(F)(F)F)cc2)cc1
Title of publication	Environmentally benign and diastereoselective synthesis of 2,4,5-trisubstituted-2-imidazolines
Authors of publication	Le Phuong, Hai Anh; Cseri, Levente; Whitehead, George F. S.; Garforth, Arthur; Budd, Peter; Szekely, Gyorgy
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	84
Pages of publication	53278
a	12.2146 ± 0.0002 Å
b	9.99845 ± 0.00016 Å
c	20.3665 ± 0.0003 Å
α	90°
β	91.4162 ± 0.0015°
γ	90°
Cell volume	2486.54 ± 0.07 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0426
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203411 (current)	2017-11-21	cif/ Adding structures of 7229602, 7229603, 7229604, 7229605 via cif-deposit CGI script.	7229603.cif