Crystallography Open Database

Information card for entry 4080096

Preview

Coordinates	4080096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F3 N O6 Pd S
Calculated formula	C22 H22 F3 N O6 Pd S
SMILES	[Pd]1(C(=C(c2c(cccc2)CC([NH2]1)(C)C)C(=O)OC)c1ccccc1)(C#[O])OS(=O)(=O)C(F)(F)F
Title of publication	Room-Temperature Isolation of Palladium(II) Organocarbonyl Intermediates in the Synthesis of Eight-Membered Lactams after Alkyne/CO Sequential Insertions
Authors of publication	Garc\?ía-López, José-Antonio; Oliva-Madrid, Mar\?ía-José; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	4
Pages of publication	1094
a	9.2646 ± 0.0009 Å
b	12.7351 ± 0.0012 Å
c	19.7474 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2329.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178689 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/00.	4080096.cif
75528	2013-03-10	cif/ Adding structures of 4080094, 4080095, 4080096, 4080097, 4080098 via cif-deposit CGI script.	4080096.cif