Crystallography Open Database

Information card for entry 4515882

Preview

Coordinates	4515882.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3C(alpha)
Formula	C24 H28 O8
Calculated formula	C24 H28 O8
SMILES	O(c1cc2c(cc1O)[C@@H]([C@@H]([C@H]2c1cc(O)c(OC)cc1)C(=O)OCC)CC(=O)OCC)C.O(c1cc2c(cc1O)[C@H]([C@H]([C@@H]2c1cc(O)c(OC)cc1)C(=O)OCC)CC(=O)OCC)C
Title of publication	Substituent Effect on the Formation of Arylindanes by Dimerization of Ferulic Acid and its Related Compounds.
Authors of publication	Nomura, Eisaku; Noda, Takumi; Gomi, Daiki; Mori, Hajime
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	12746 - 12753
a	10.60195 ± 0.00019 Å
b	10.75301 ± 0.00019 Å
c	11.3032 ± 0.0002 Å
α	59.987 ± 0.001°
β	80.147 ± 0.001°
γ	88.894 ± 0.001°
Cell volume	1096.03 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0926
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1905
Weighted residual factors for all reflections included in the refinement	0.2
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225974 (current)	2019-11-10	cif/ Adding structures of 4515882 via cif-deposit CGI script.	4515882.cif