Crystallography Open Database

Information card for entry 1531174

Preview

Coordinates	1531174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O4 S2
Calculated formula	C28 H26 N2 O4 S2
SMILES	S([C@H](c1ccccc1)[C@@H](N(=O)=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
Title of publication	Asymmetric Multicomponent Sulfa-Michael/Mannich Cascade Reaction: Synthetic Access to 1,2-Diamino-3-Organosulfur Compounds and 2-Nitro Allylic Amines.
Authors of publication	Hou, Wenduan; Wei, Qi; Liu, Guisheng; Chen, Jing; Guo, Jing; Peng, Yungui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4870 - 4873
a	5.35547 ± 0.00005 Å
b	17.35361 ± 0.00013 Å
c	27.184 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2526.39 ± 0.04 Å³
Cell temperature	284.46 ± 0.1 K
Ambient diffraction temperature	284.46 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
160567 (current)	2015-10-06	cif/ Updating files of 1531166, 1531170, 1531174 Original log message: Adding full bibliography for 1531166--1531174.cif.	1531174.cif
156524	2015-09-17	cif/ Adding structures of 1531174 via cif-deposit CGI script.	1531174.cif