Crystallography Open Database

Information card for entry 1553292

Preview

Coordinates	1553292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 O7
Calculated formula	C24 H28 O7
SMILES	c1(c(c2c(c(c1)OC)c1c(cc2)O[C@@]2([C@@H]3[C@H]1O[C@H]([C@@H]([C@@H]3CC2)C)OCC)C)O)C(=O)O
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	5.20049 ± 0.00004 Å
b	18.36541 ± 0.0001 Å
c	22.63281 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	2161.64 ± 0.02 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	0.0387
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
234062 (current)	2019-11-23	cif/ Adding structures of 1553292 via cif-deposit CGI script.	1553292.cif