Crystallography Open Database

Information card for entry 7219063

7219062 << 7219063 >> 7219064

Preview

Coordinates	7219063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 O6
Calculated formula	C31 H40 O6
SMILES	[C@@]12(C(=O)C(=C3[C@](C[C@H](O)O3)(C[C@@H](C1(C)C)CC=C(C)C)C2=O)CC=C(C)C)C(=O)c1ccccc1.CO
Title of publication	Hyperattenins A‒I, Bioactive Polyprenylated Acylphloroglucinols from Hypericum attenuatum Choisy
Authors of publication	Li, Dongyan; Xue, Yongbo; Zhu, Hucheng; Li, Yan; Sun, Bin; Liu, Junjun; Yao, Guangmin; Zhang, Jinwen; Du, Guang; Zhang, Yonghui
Journal of publication	RSC Adv.
Year of publication	2014
a	10.3477 ± 0.0002 Å
b	15.2561 ± 0.0002 Å
c	18.035 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2847.11 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0422
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180521 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219063.cif
128573	2014-12-13	cif/ Adding structures of 7219063 via cif-deposit CGI script.	7219063.cif