Crystallography Open Database

Information card for entry 4026726

Preview

Coordinates	4026726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H51 N O2 S
Calculated formula	C71 H51 N O2 S
SMILES	S(=O)(=O)(N1c2c([C@H]3c4c5c(cccc5)c5c(c4c4c([C@@H]13)cccc4)c1c(c3c(cc4c(c53)cccc4)c3ccccc3)cccc1)cccc2)c1ccc(cc1)C.c1ccccc1.c1ccccc1.c1ccccc1.S(=O)(=O)(N1c2c([C@@H]3c4c5c(cccc5)c5c(c4c4c([C@H]13)cccc4)c1c(c3c(cc4c(c53)cccc4)c3ccccc3)cccc1)cccc2)c1ccc(cc1)C.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Gold(I)-Catalyzed Polycyclizations of Polyenyne-Type Anilines Based on Hydroamination and Consecutive Hydroarylation Cascade
Authors of publication	Kimio Hirano; Yusuke Inaba; Kiyosei Takasu; Shinya Oishi; Yoshiji Takemoto; Nobutaka Fujii; Hiroaki Ohno
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9068 - 9080
a	10.4988 ± 0.0009 Å
b	14.453 ± 0.001 Å
c	18.836 ± 0.002 Å
α	68.098 ± 0.002°
β	74.096 ± 0.002°
γ	84.16 ± 0.002°
Cell volume	2550.4 ± 0.4 Å³
Cell temperature	93.1 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 significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.766
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026726.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026726.cif
40801	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026726 via cif-deposit CGI script.	4026726.cif