Crystallography Open Database

Information card for entry 1502825

Preview

Coordinates	1502825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 O6
Calculated formula	C22 H36 O6
SMILES	C1CC[C@@]([C@H]2CC[C@]34[C@H]([C@]12C)CC[C@H](C3)[C@@H](C4)CO)(COC(=O)C)C(=O)O.O
Title of publication	ent-kaurane and ent-pimarane diterpenoids from Siegesbeckia pubescens.
Authors of publication	Wang, Rui; Chen, Wen-Hao; Shi, Yan-Ping
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	1
Pages of publication	17 - 21
a	7.4147 ± 0.0008 Å
b	10.7871 ± 0.0013 Å
c	27.001 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2159.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.252
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.	1502825.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502825.cif
36784	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502825 via cif-deposit CGI script.	1502825.cif