Crystallography Open Database

Information card for entry 1559496

Preview

Coordinates	1559496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O4
Calculated formula	C21 H20 O4
SMILES	c1c(cc2c(c1)C(=O)C(=CO2)c1ccc(c(c1)CC=C(C)C)OC)O
Title of publication	Total Syntheses of Prenylated Isoflavones from <i>Erythrina sacleuxii</i> and Their Antibacterial Activity: 5-Deoxy-3'-prenylbiochanin A and Erysubin F.
Authors of publication	Kwesiga, George; Kelling, Alexandra; Kersting, Sebastian; Sperlich, Eric; von Nickisch-Rosenegk, Markus; Schmidt, Bernd
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	11
Pages of publication	3445 - 3453
a	14.8274 ± 0.0004 Å
b	8.1697 ± 0.0001 Å
c	15.5656 ± 0.0004 Å
α	90°
β	114.139 ± 0.002°
γ	90°
Cell volume	1720.67 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.043
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
259526 (current)	2020-12-04	cif/ Updating files of 1559496 Original log message: Adding full bibliography for 1559496.cif.	1559496.cif
259089	2020-11-11	cif/ Adding structures of 1559496 via cif-deposit CGI script.	1559496.cif