Crystallography Open Database

Information card for entry 1546033

Preview

Coordinates	1546033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O4 S2
Calculated formula	C27 H28 N2 O4 S2
SMILES	S(=O)(=O)(N1[C@@H]2[C@H](N(S(=O)(=O)c3ccc(cc3)C)c3c1cccc3C)CCC=C2)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@@H](N(S(=O)(=O)c3ccc(cc3)C)c3c1cccc3C)CCC=C2)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	8.1304 ± 0.0004 Å
b	12.3569 ± 0.0007 Å
c	12.7925 ± 0.0007 Å
α	82.084 ± 0.004°
β	86.551 ± 0.004°
γ	72.325 ± 0.004°
Cell volume	1212.65 ± 0.12 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0617
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1546033.cif
196683	2017-05-17	cif/ Adding structures of 1546033 via cif-deposit CGI script.	1546033.cif