Crystallography Open Database

Information card for entry 7116449

Preview

Coordinates	7116449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N2 O4 S4
Calculated formula	C34 H34 N2 O4 S4
SMILES	S(=O)(=O)(/N=C/C1(Sc2ccc(cc2)C)N(S(=O)(=O)c2ccc(cc2)C)C=C(Sc2ccc(cc2)C)CC1)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	28.621 ± 0.007 Å
b	26.533 ± 0.008 Å
c	9.756 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7409 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.2146
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	0.882
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.	7116449.cif
130114	2015-01-26	cif/ Adding structures of 7116449, 7116450, 7116451 via cif-deposit CGI script.	7116449.cif