Crystallography Open Database

Information card for entry 1514597

Preview

Coordinates	1514597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 I N4 O4
Calculated formula	C15 H19 I N4 O4
SMILES	IC(=C\CC)/C(=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/CCCC
Title of publication	Cleavage of oxygen‒sulfur double bonds and carbon‒sulfur bonds: unusual highly selective electrophilic addition of allenylic sulfoxides
Authors of publication	Wang, Minyan; Fu, Chunling; Ma, Shengming
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	3
Pages of publication	1016
a	12.572 ± 0.0007 Å
b	9.3235 ± 0.0005 Å
c	15.1484 ± 0.0006 Å
α	90°
β	90.258 ± 0.004°
γ	90°
Cell volume	1775.6 ± 0.15 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1514597.cif
110193	2014-04-18	cif/ Adding structures of 1514597, 1514598 via cif-deposit CGI script.	1514597.cif