Crystallography Open Database

Information card for entry 4033267

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Structure parameters

Formula	C56 H50 N2 O6 S2
Calculated formula	C56 H50 N2 O6 S2
Title of publication	Palladium-Catalyzed Sequential Vinylic C-H Arylation/Amination of 2-Vinylanilines with Aryl boronic Acids: Access to 2-Arylindoles.
Authors of publication	Yu, Ruixia; Li, Dejun; Zeng, Fanlong
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	27.273 ± 0.011 Å
b	8.882 ± 0.004 Å
c	23.383 ± 0.015 Å
α	90°
β	124.068 ± 0.007°
γ	90°
Cell volume	4692 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033267.cif
204093	2017-12-09	cif/ Adding structures of 4033267 via cif-deposit CGI script.	4033267.cif