Crystallography Open Database

Information card for entry 4033233

Preview

Coordinates	4033233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 N4 O5 S3
Calculated formula	C52 H34 N2 O4 S2
SMILES	S(=O)(=O)(n1c2c(c3ccc4c(c13)c1c(cc4)cccc1)cccc2)c1ccccc1.S(=O)(=O)(n1c2c3c4ccccc4ccc3ccc2c2c1cccc2)c1ccccc1
Title of publication	Synthetic Utility of Arylmethylsulfones: Annulative π-Extension of Aromatics and Hetero-aromatics Involving Pd(0)-Catalyzed Heck Coupling Reactions.
Authors of publication	Sankar, Elumalai; Raju, Potharaju; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13583 - 13593
a	8.4415 ± 0.0003 Å
b	15.246 ± 0.0006 Å
c	15.871 ± 0.0006 Å
α	95.385 ± 0.002°
β	95.271 ± 0.002°
γ	96.377 ± 0.002°
Cell volume	2010.16 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1091
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	0.787
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
204820 (current)	2018-01-06	cif/ Updating files of 4033233, 4033234 Original log message: Adding full bibliography for 4033233--4033234.cif.	4033233.cif
203803	2017-11-30	cif/ Adding structures of 4033233 via cif-deposit CGI script.	4033233.cif