Crystallography Open Database

Information card for entry 1531170

Preview

Coordinates	1531170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O4 S2
Calculated formula	C28 H26 N2 O4 S2
SMILES	S(=O)(=O)(N[C@@H]([C@H](N(=O)=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
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	7.8395 ± 0.00006 Å
b	12.02537 ± 0.00011 Å
c	26.9644 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2542.01 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0259
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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.	1531170.cif
156520	2015-09-17	cif/ Adding structures of 1531170 via cif-deposit CGI script.	1531170.cif