Crystallography Open Database

Information card for entry 1546959

Preview

Coordinates	1546959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 O6
Calculated formula	C18 H14 O6
SMILES	c1(cc2c(cc1)C(=O)[C@@H]1[C@@H](COc3c1cc1c(c3)OCO1)O2)OC
Title of publication	Isoflavones and Rotenoids from the Leaves of Millettia oblata ssp. teitensis.
Authors of publication	Deyou, Tsegaye; Marco, Makungu; Heydenreich, Matthias; Pan, Fangfang; Gruhonjic, Amra; Fitzpatrick, Paul A.; Koch, Andreas; Derese, Solomon; Pelletier, Jerry; Rissanen, Kari; Yenesew, Abiy; Erdélyi, Máté
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	7
Pages of publication	2060 - 2066
a	5.19667 ± 0.00005 Å
b	13.40708 ± 0.00009 Å
c	42.3221 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2948.67 ± 0.04 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546959.cif
200271	2017-09-07	cif/ Adding structures of 1546959 via cif-deposit CGI script.	1546959.cif