Crystallography Open Database

Information card for entry 1504181

Preview

Coordinates	1504181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O9
Calculated formula	C20 H22 O9
SMILES	O=C1OCCC2=C(C=O)[C@@H](O[C@@H]3CC=C4[C@@H](O[C@@H](O)C5=C4CCOC5=O)[C@]123)C.O.O=C1OCCC2=C(C=O)[C@H](O[C@H]3CC=C4[C@H](O[C@H](O)C5=C4CCOC5=O)[C@@]123)C.O
Title of publication	Swerilactones C and D, anti-HBV new lactones from a traditional Chinese herb: Swertia mileensis.
Authors of publication	Geng, Chang-An; Zhang, Xue-Mei; Shen, Yong; Zuo, Ai-Xue; Liu, Ji-Feng; Ma, Yun-Bao; Luo, Jie; Zhou, Jun; Jiang, Zhi-yong; Chen, Ji-Jun
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4838 - 4841
a	8.6844 ± 0.0014 Å
b	14.094 ± 0.002 Å
c	17 ± 0.003 Å
α	73.293 ± 0.002°
β	87.688 ± 0.002°
γ	72.958 ± 0.002°
Cell volume	1903.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1846
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1847
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
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.	1504181.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504181.cif
39468	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504181 via cif-deposit CGI script.	1504181.cif