Crystallography Open Database

Information card for entry 7130466

Preview

Coordinates	7130466.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound 3ea
Formula	C47 H50 N2 O4 S
Calculated formula	C47 H50 N2 O4 S
SMILES	S(=O)(=O)(N(C1=C(C(c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2n(c3c(c12)cccc3C)C)c1ccccc1)c1ccccc1OC)c1ccc(cc1)C
Title of publication	Iron(III)-catalyzed tandem annulation of indolyl-substituted <i>p</i>-quinone methides with ynamides for the synthesis of cyclopenta[<i>b</i>]indoles.
Authors of publication	Yu, Ke-Yin; Ge, Xiao-Min; Fan, Yi-Jun; Liu, Xiao-Tao; Yang, Xue; Yang, Yu-Han; Zhao, Xian-He; An, Xian-Tao; Fan, Chun-An
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	62
Pages of publication	8710 - 8713
a	12.447 ± 0.0002 Å
b	13.1078 ± 0.0003 Å
c	15.0372 ± 0.0002 Å
α	105.888 ± 0.002°
β	96.944 ± 0.002°
γ	114.393 ± 0.002°
Cell volume	2070.93 ± 0.09 Å³
Cell temperature	302.34 ± 0.1 K
Ambient diffraction temperature	302.34 ± 0.1 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 all reflections	0.0611
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277043 (current)	2022-08-03	cif/ Adding structures of 7130462, 7130463, 7130464, 7130465, 7130466, 7130467 via cif-deposit CGI script.	7130466.cif