Crystallography Open Database

Information card for entry 1546235

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Structure parameters

Formula	C26 H25 N3 O6 S2
Calculated formula	C26 H25 N3 O6 S2
SMILES	S(=O)(=O)(N1[C@H]2CCC=C[C@H]2N(S(=O)(=O)c2ccc(cc2)C)c2ccc(N(=O)=O)cc12)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2CCC=C[C@@H]2N(S(=O)(=O)c2ccc(cc2)C)c2ccc(N(=O)=O)cc12)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	11.9761 ± 0.001 Å
b	12.0471 ± 0.0008 Å
c	17.418 ± 0.0013 Å
α	90°
β	98.702 ± 0.007°
γ	90°
Cell volume	2484.1 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 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	0.0578
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546235.cif
197380	2017-06-05	cif/ Adding structures of 1546235 via cif-deposit CGI script.	1546235.cif