Crystallography Open Database

Information card for entry 1546032

Preview

Coordinates	1546032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N2 O4 S2
Calculated formula	C26 H26 N2 O4 S2
SMILES	S(=O)(=O)(N1c2ccccc2N(S(=O)(=O)c2ccc(cc2)C)[C@H]2CCC=C[C@@H]12)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2N(S(=O)(=O)c2ccc(cc2)C)[C@@H]2CCC=C[C@H]12)c1ccc(cc1)C
Title of publication	Pd(II)-Catalyzed Aerobic Intermolecular 1,2-Diamination of Conjugated Dienes: A Regio- and Chemoselective [4 + 2] Annulation for the Synthesis of Tetrahydroquinoxalines.
Authors of publication	Wu, Zhengxing; Wen, Ke; Zhang, Jingang; Zhang, Wanbin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2813 - 2816
a	12.7471 ± 0.0007 Å
b	12.3553 ± 0.0006 Å
c	15.5929 ± 0.0011 Å
α	90°
β	101.189 ± 0.006°
γ	90°
Cell volume	2409.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0719
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
197511 (current)	2017-06-05	cif/ Updating files of 1546032, 1546033 Original log message: Adding full bibliography for 1546032--1546033.cif.	1546032.cif
196682	2017-05-17	cif/ Adding structures of 1546032 via cif-deposit CGI script.	1546032.cif