Crystallography Open Database

Information card for entry 1554405

Preview

Coordinates	1554405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O5
Calculated formula	C28 H24 O5
SMILES	Oc1c(c2ccc(OC)cc2)cc(c2ccc(OC)cc2)c(c2ccc(OC)cc2)c1C=O
Title of publication	Rh(iii)-Catalyzed regioselective C‒H [4 + 2] C-annulation of vinyl enaminones with alkynes to form polysubstituted salicylaldehydes
Authors of publication	Zhao, Yinsong; Zheng, Qinze; Yu, Chuangui; Liu, Zheng; Wang, Deping; You, Jingsong; Gao, Ge
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	19
Pages of publication	2875
a	9.5523 ± 0.0004 Å
b	9.8572 ± 0.0003 Å
c	23.9209 ± 0.0009 Å
α	90°
β	99.141 ± 0.004°
γ	90°
Cell volume	2223.76 ± 0.14 Å³
Cell temperature	296.83 ± 0.1 K
Ambient diffraction temperature	296.83 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
237200 (current)	2019-11-24	cif/ Adding structures of 1554405 via cif-deposit CGI script.	1554405.cif