Crystallography Open Database

Information card for entry 1520634

1520633 << 1520634 >> 1520635

Preview

Coordinates	1520634.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	KJE-831
Formula	C22 H20 N2 O4 S2
Calculated formula	C22 H20 N2 O4 S2
SMILES	Cc1ccc(cc1)S(=O)(=O)/N=C(C(=O)c1ccccc1)/N=S(C)(c1ccccc1)=O
Title of publication	Synthesis of N-Imidoyl and N-Oxoimidoyl Sulfoximines from 1-Alkynes, N-Sulfonyl Azides, and Sulfoximines.
Authors of publication	Choi, Wonseok; Kim, Jaeeun; Ryu, Taekyu; Kim, Ki-Bbeum; Lee, Phil Ho
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3330 - 3333
a	9.0038 ± 0.0002 Å
b	10.66 ± 0.0002 Å
c	11.8108 ± 0.0003 Å
α	75.2664 ± 0.0011°
β	76.0323 ± 0.0011°
γ	75.5364 ± 0.0011°
Cell volume	1042.26 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1794
Residual factor for significantly intense reflections	0.128
Weighted residual factors for significantly intense reflections	0.3275
Weighted residual factors for all reflections included in the refinement	0.3916
Goodness-of-fit parameter for all reflections included in the refinement	1.344
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140262 (current)	2015-07-05	cif/ Updating files of 1520633, 1520634 Original log message: Adding full bibliography for 1520633--1520634.cif.	1520634.cif
139529	2015-06-24	cif/ Adding structures of 1520634 via cif-deposit CGI script.	1520634.cif