Crystallography Open Database

Information card for entry 7060998

Preview

Coordinates	7060998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 O5
Calculated formula	C29 H24 O5
SMILES	c1(ccccc1C(=O)c1c(c2ccc(C)cc2)cc(c(c1)C(=O)OC)c1ccc(cc1)OC)O
Title of publication	Efficient synthesis of tetra- and penta-substituted benzenes via a domino annulation reaction of a pyridinium ylide and chalcone o-enolate
Authors of publication	Xu, Feng-Shun; Yan, Chen; Sun, Jing; Yan, Chao-Guo
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	42
Pages of publication	19666 - 19670
a	13.937 ± 0.005 Å
b	11.056 ± 0.003 Å
c	15.432 ± 0.004 Å
α	90°
β	94.595 ± 0.01°
γ	90°
Cell volume	2370.2 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1317
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
270481 (current)	2021-11-06	cif/ Updating files of 7060998, 7060999 Original log message: Adding full bibliography for 7060998--7060999.cif.	7060998.cif
269555	2021-10-05	cif/ Adding structures of 7060998, 7060999 via cif-deposit CGI script.	7060998.cif