Crystallography Open Database

Information card for entry 1553291

Preview

Coordinates	1553291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 O7
Calculated formula	C23 H26 O7
SMILES	O1[C@@H](OC)[C@@H]([C@H]2[C@H]3[C@@H]1c1c4c(OC)cc(C(=O)O)c(O)c4ccc1O[C@]3(CC2)C)C
Title of publication	Naphthalene Derivatives from the Roots of Pentas parvifolia and Pentas bussei.
Authors of publication	Abdissa, Negera; Pan, Fangfang; Gruhonjic, Amra; Gräfenstein, Jürgen; Fitzpatrick, Paul A.; Landberg, Göran; Rissanen, Kari; Yenesew, Abiy; Erdélyi, Máté
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	9
Pages of publication	2181 - 2187
a	9.1399 ± 0.0002 Å
b	11.2214 ± 0.0003 Å
c	19.328 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1982.33 ± 0.09 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 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	0.0532
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
234061 (current)	2019-11-23	cif/ Adding structures of 1553291 via cif-deposit CGI script.	1553291.cif