Crystallography Open Database

Information card for entry 1520673

1520672 << 1520673 >> 1520674

Preview

Coordinates	1520673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	OC(=O)[C@@]1(CCC[C@]2([C@H]1CC[C@]1(C2=O)CC[C@]2(O[C@@H]12)C(C)C)C)C
Title of publication	Bioactive Diterpenoids from the Leaves of Callicarpa macrophylla.
Authors of publication	Xu, Jing; Sun, Yihang; Wang, Meicheng; Ren, Quanhui; Li, Shen; Wang, Hao; Sun, Xiaocong; Jin, Da-Qing; Sun, Hongwei; Ohizumi, Yasushi; Guo, Yuanqiang
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	7
Pages of publication	1563 - 1569
a	7.587 ± 0.0015 Å
b	9.6985 ± 0.0019 Å
c	25.106 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1847.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0753
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
152864 (current)	2015-08-05	cif/ Updating files of 1520673 Original log message: Adding full bibliography for 1520673.cif.	1520673.cif
139653	2015-06-26	cif/ Adding structures of 1520673 via cif-deposit CGI script.	1520673.cif