Crystallography Open Database

Information card for entry 1517375

Preview

Coordinates	1517375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O8
Calculated formula	C20 H30 O8
SMILES	O1[C@@]2([C@]3(O)O[C@]1(C[C@]1(O)[C@@]2(O)C(=O)[C@@]2([C@@H](CC[C@]2(O)[C@@]1(C3)C)C)O)C(C)C)C
Title of publication	Diterpenoids with Immunosuppressive Activities from Cinnamomum cassia.
Authors of publication	Zeng, Junfen; Xue, Yongbo; Shu, Penghua; Qian, Huiqin; Sa, Rongjian; Xiang, Ming; Li, Xiao-Nian; Luo, Zengwei; Yao, Guangmin; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	8
Pages of publication	1948
a	8.6352 ± 0.0001 Å
b	9.5547 ± 0.0001 Å
c	22.1075 ± 0.0003 Å
α	90°
β	96.19°
γ	90°
Cell volume	1813.38 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517375.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1517375.cif
123052	2014-09-06	cif/ Updating files of 1517375, 1517376 Original log message: Adding full bibliography for 1517375--1517376.cif.	1517375.cif
122118	2014-08-18	cif/ Adding structures of 1517375 via cif-deposit CGI script.	1517375.cif