Crystallography Open Database

Information card for entry 1518429

Preview

Coordinates	1518429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 N O2 S2
Calculated formula	C29 H25 N O2 S2
SMILES	S(=O)(=O)(n1c(c(Sc2ccc(cc2)C)c2cc(ccc12)C)c1ccccc1)c1ccc(cc1)C
Title of publication	Oxidative nucleophilic cyclization of 2-alkynylanilines with thiophenols under metal-free conditions.
Authors of publication	Han, Dandan; Li, Zhiming; Fan, Renhua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6508 - 6511
a	11.2483 ± 0.0013 Å
b	12.9991 ± 0.0015 Å
c	18.089 ± 0.002 Å
α	99.988 ± 0.002°
β	99.239 ± 0.002°
γ	102.072 ± 0.002°
Cell volume	2493.5 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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 all reflections	0.0691
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518429.cif
131525	2015-02-08	cif/ Updating files of 1518429 Original log message: Adding full bibliography for 1518429.cif.	1518429.cif
128697	2014-12-13	cif/ Adding structures of 1518429 via cif-deposit CGI script.	1518429.cif