Crystallography Open Database

Information card for entry 1511841

Preview

Coordinates	1511841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Cl O4
Calculated formula	C15 H21 Cl O4
SMILES	C1C[C@@H]([C@@H](C2=C[C@H]3[C@@H](C[C@@]12C)OC(=O)[C@]3(CCl)O)C)O
Title of publication	Structural Investigation and Biological Activity of Sesquiterpene Lactones from the Traditional Chinese HerbInula racemosa
Authors of publication	Ma, Yan-Yan; Zhao, Deng-Gao; Gao, Kun
Journal of publication	Journal of Natural Products
Year of publication	2013
Journal volume	76
Journal issue	4
Pages of publication	564
a	6.422 ± 0.004 Å
b	11.87 ± 0.007 Å
c	9.689 ± 0.006 Å
α	90°
β	103.415 ± 0.006°
γ	90°
Cell volume	718.4 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1511841.cif
85739	2013-05-07	cif/ Adding structures of 1511841 via cif-deposit CGI script.	1511841.cif