Crystallography Open Database

Information card for entry 7116451

Preview

Coordinates	7116451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O2 S2
Calculated formula	C18 H19 N O2 S2
SMILES	S(=O)(=O)(/N=C/C(=C/C)Sc1ccc(cc1)C)c1ccc(cc1)C
Title of publication	A Rh-catalyzed 1,2-sulfur migration/aza-Diels-Alder cascade initiated by aza-vinyl carbenoids from sulfur-tethered N-sulfonyl-1,2,3-triazoles
Authors of publication	Yu Jiang; Xiang-Ying Tang; Min Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	2122
a	9.6224 ± 0.001 Å
b	14.3505 ± 0.0014 Å
c	13.0206 ± 0.0013 Å
α	90°
β	102.158 ± 0.002°
γ	90°
Cell volume	1757.6 ± 0.3 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	0.0534
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
180278 (current)	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 7/11/64.	7116451.cif
130114	2015-01-26	cif/ Adding structures of 7116449, 7116450, 7116451 via cif-deposit CGI script.	7116451.cif