Crystallography Open Database

Information card for entry 7153694

Preview

Coordinates	7153694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 S
Calculated formula	C19 H16.25 N2 S
SMILES	S(C(=C\c1ccccc1)/c1ccc(cc1)C)c1ncccn1
Title of publication	A regio- and stereoselective entry to (Z)-β-halo alkenyl sulfides and their applications to access stereodefined trisubstituted alkenes.
Authors of publication	Liu, Ge; Kong, Lichun; Shen, Ji; Zhu, Gangguo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	14
Pages of publication	2310 - 2321
a	11.0704 ± 0.0014 Å
b	22.732 ± 0.003 Å
c	13.049 ± 0.0017 Å
α	90°
β	104.428 ± 0.007°
γ	90°
Cell volume	3180.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.2387
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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
180322 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/36.	7153694.cif
125477	2014-10-16	cif/7 Fixing some Z values and formulae.	7153694.cif
108379	2014-03-30	cif/ Adding structures of 7153694 via cif-deposit CGI script.	7153694.cif