Crystallography Open Database

Information card for entry 7244528

Preview

Coordinates	7244528.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Palladacycle
Formula	C43 H41 Cl N5 O3 P Pd
Calculated formula	C43 H41 Cl N5 O3 P Pd
SMILES	[Pd]1(=C2N(c3nc4c(nc13)cccc4)C=CN2CC(=O)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.O=C(C)C.CC(=O)C
Title of publication	Synthesis of dihydroisoquinolinone-4-methylboronic esters via domino Heck/borylation using a structurally characterized palladacycle as a catalyst
Authors of publication	Morla, Jhansi Rani; Nareddula, Dastagiri Reddy
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	11
Pages of publication	6762 - 6771
a	9.5617 ± 0.0004 Å
b	39.729 ± 0.0015 Å
c	10.2744 ± 0.0004 Å
α	90°
β	92.477 ± 0.003°
γ	90°
Cell volume	3899.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1401
Residual factor for significantly intense reflections	0.1159
Weighted residual factors for significantly intense reflections	0.2262
Weighted residual factors for all reflections included in the refinement	0.2373
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
273189 (current)	2022-03-01	cif/ Adding structures of 7244528, 7244529 via cif-deposit CGI script.	7244528.cif