Crystallography Open Database

Information card for entry 1502821

Preview

Coordinates	1502821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O6
Calculated formula	C22 H28 O6
SMILES	O(c1c(O)c(c(O)cc1C(=C)[C@@H](OC(=O)C(=C\C)/C)CC=C(C)C)C)C(=O)C
Title of publication	Altaicalarins A-D, cytotoxic bisabolane sesquiterpenes from Ligularia altaica.
Authors of publication	Wang, Qi; Chen, Tzu-Hsuan; Bastow, Kenneth F.; Lee, Kuo-Hsiung; Chen, Dao-Feng
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	2
Pages of publication	139 - 142
a	17.066 ± 0.004 Å
b	6.9212 ± 0.0015 Å
c	19.004 ± 0.004 Å
α	90°
β	100.536 ± 0.004°
γ	90°
Cell volume	2206.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1502821.cif
131991	2015-02-18	cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '&#x0000%' repetitions from 38 CIFs in 1/50/.	1502821.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502821.cif
36780	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502821 via cif-deposit CGI script.	1502821.cif