Crystallography Open Database

Information card for entry 1545411

Preview

Coordinates	1545411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O6
Calculated formula	C22 H22 O6
SMILES	O1c2c(c(O)cc(O)c2)C(=O)C(=C1)c1cc(c(OC)c(OC)c1)CC=C(C)C
Title of publication	Flavonoids from Erythrina schliebenii.
Authors of publication	Nyandoro, Stephen S.; Munissi, Joan J. E.; Kombo, Msim; Mgina, Clarence A.; Pan, Fangfang; Gruhonjic, Amra; Fitzpatrick, Paul; Lu, Yu; Wang, Bin; Rissanen, Kari; Erdélyi, Máté
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	2
Pages of publication	377 - 383
a	6.92797 ± 0.00019 Å
b	14.3084 ± 0.0003 Å
c	37.5013 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3717.4 ± 0.2 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193206 (current)	2017-03-04	cif/ Adding structures of 1545411 via cif-deposit CGI script.	1545411.cif