Crystallography Open Database

Information card for entry 4515773

Preview

Coordinates	4515773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 O4
Calculated formula	C30 H28 O4
SMILES	O(C)c1c(OC)cc2c(c1)C1(c3c2c(ccc3C)C)C=CC(=C\C(=O)OCC)/c2ccccc12
Title of publication	Palladium-Catalyzed Aryne Insertion/Arene Dearomatization Domino Reaction: A Highly Chemoselective Route to Spirofluorenes
Authors of publication	Zuo, Zhijun; Wang, Hui; Diao, Yunxia; Ge, Yicong; Liu, Jingjing; Luan, Xinjun
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11029
a	9.097 ± 0.004 Å
b	12.191 ± 0.005 Å
c	13.111 ± 0.005 Å
α	114.466 ± 0.006°
β	95.343 ± 0.007°
γ	108.732 ± 0.007°
Cell volume	1209.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
225898 (current)	2019-11-10	cif/ Adding structures of 4515773 via cif-deposit CGI script.	4515773.cif