Crystallography Open Database

Information card for entry 1544175

Preview

Coordinates	1544175.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DS-1
Chemical name	miltiolactone A
Formula	C19 H22 O4
Calculated formula	C19 H22 O4
SMILES	C12CCC(C)(C)c3ccc(c(c13)C(=O)O2)/C=C(\C(=O)O)C(C)C
Title of publication	Bioactive norditerpenoids and neolignans from the roots of salvia miltiorrhiza.
Authors of publication	Li, Ling-Zhi; Liang, Xiao; Sun, Xue; Qi, Xiao-Li; Wang, Jian; Zhao, Qing-Chun; Song, Shao-Jiang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	42
Pages of publication	10050 - 10057
a	8.424 ± 0.005 Å
b	9.093 ± 0.007 Å
c	12.323 ± 0.007 Å
α	71.63 ± 0.02°
β	89.35 ± 0.02°
γ	74.44 ± 0.03°
Cell volume	860.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0641
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
188309 (current)	2016-11-08	cif/ Updating files of 1544175 Original log message: Adding full bibliography for 1544175.cif.	1544175.cif
186676	2016-09-21	Corecting the '<i>...</i>' markup in the 1544175.cif record title.	1544175.cif
186675	2016-09-21	Updating author names, title and journal in the 1544175.cif record.	1544175.cif
186671	2016-09-21	cif/ Adding structures of 1544175 via cif-deposit CGI script.	1544175.cif