Crystallography Open Database

Information card for entry 1566930

Preview

Coordinates	1566930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O2
Calculated formula	C27 H27 N O2
SMILES	O(c1c(OC)cc2c(c1)CC1(N=C(c3ccccc3)C(C1)(C)C)c1ccccc21)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	9.6464 ± 0.0002 Å
b	23.7748 ± 0.0006 Å
c	10.1622 ± 0.0003 Å
α	90°
β	112.225 ± 0.003°
γ	90°
Cell volume	2157.46 ± 0.11 Å³
Cell temperature	296 ± 9 K
Ambient diffraction temperature	296 ± 9 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1021
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2268
Weighted residual factors for all reflections included in the refinement	0.2496
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1566930.cif
275149	2022-05-07	cif/ Adding structures of 1566930, 1566931 via cif-deposit CGI script.	1566930.cif