Crystallography Open Database

Information card for entry 1517376

Preview

Coordinates	1517376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O7
Calculated formula	C20 H30 O7
SMILES	O=C1O[C@H]2[C@@]3(O)C(=C([C@@H](CO)C)C[C@@]3(O)[C@@]([C@]3(O)[C@@]2(O)[C@@H](CC3)C)(C)C1)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	9.5101 ± 0.0002 Å
b	13.9479 ± 0.0003 Å
c	14.2836 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1894.66 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0332
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1517376.cif
123052	2014-09-06	cif/ Updating files of 1517375, 1517376 Original log message: Adding full bibliography for 1517375--1517376.cif.	1517376.cif
122119	2014-08-18	cif/ Adding structures of 1517376 via cif-deposit CGI script.	1517376.cif