Crystallography Open Database

Information card for entry 4033234

Preview

Coordinates	4033234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br N2 O9 S3
Calculated formula	C30 H25 Br N O4 S3
SMILES	Brc1c(C(S(=O)(=O)c2ccccc2)Cc2cn(S(=O)(=O)c3ccccc3)c3c2cccc3)c2ccccc2s1
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	14.6299 ± 0.0004 Å
b	14.6404 ± 0.0004 Å
c	15.5052 ± 0.0004 Å
α	66.918 ± 0.001°
β	68.253 ± 0.001°
γ	71.672 ± 0.002°
Cell volume	2781.53 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1671
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
253039 (current)	2020-06-09	Fixing Z values and formulae	4033234.cif
204820	2018-01-06	cif/ Updating files of 4033233, 4033234 Original log message: Adding full bibliography for 4033233--4033234.cif.	4033234.cif
203804	2017-11-30	cif/ Adding structures of 4033234 via cif-deposit CGI script.	4033234.cif