Crystallography Open Database

Information card for entry 1508561

Preview

Coordinates	1508561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H46 O9
Calculated formula	C36.5 H44 O8.5
SMILES	O(c1cc(ccc1O)/C=C/C(=O)CC(=O)/C=C/c1cc(OC)c(O[C@H]2C=C([C@@H](O)C[C@@H]2[C@@H](C)CC(=O)C=C(C)C)C)cc1)C.OC
Title of publication	Terpecurcumins A-I from the Rhizomes of Curcuma longa: Absolute Configuration and Cytotoxic Activity.
Authors of publication	Lin, Xionghao; Ji, Shuai; Li, Rui; Dong, Yinhui; Qiao, Xue; Hu, Hongbo; Yang, Wenzhi; Guo, Dean; Tu, Pengfei; Ye, Min
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	12
Pages of publication	2121 - 2131
a	9.336 ± 0.005 Å
b	9.701 ± 0.005 Å
c	19.187 ± 0.011 Å
α	90°
β	100.441 ± 0.017°
γ	90°
Cell volume	1709 ± 1.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0707
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1508561.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508561.cif
72059	2013-01-21	cif/ Adding structures of 1508561 via cif-deposit CGI script.	1508561.cif