Crystallography Open Database

Information card for entry 1566931

Preview

Coordinates	1566931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 N O2
Calculated formula	C30 H29 N O2
SMILES	N1=C(c2ccccc2)C(CC21c1c(C(=C(C2)C(=O)OCC)c2ccccc2)cccc1)(C)C
Title of publication	Regioselective Synthesis of Spirocyclic Pyrrolines via a Palladium-Catalyzed Narasaka-Heck/C-H Activation/[4+2] Annulation Cascade Reaction
Authors of publication	Wei, Wan-Xu; Kong, Xiangtao; Jiao, Rui-Qiang; Li, Xue-Song; Wang, Cui-Tian; Li, Yuke; Liang, Yong-Min
Journal of publication	Chemical Science
Year of publication	2022
a	13.2005 ± 0.0006 Å
b	19.9331 ± 0.0009 Å
c	9.2145 ± 0.0003 Å
α	90°
β	94.679 ± 0.004°
γ	90°
Cell volume	2416.5 ± 0.17 Å³
Cell temperature	293.16 ± 0.1 K
Ambient diffraction temperature	293.16 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.1936
Weighted residual factors for all reflections included in the refinement	0.2125
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
275149 (current)	2022-05-07	cif/ Adding structures of 1566930, 1566931 via cif-deposit CGI script.	1566931.cif