Crystallography Open Database

Information card for entry 1502826

Preview

Coordinates	1502826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 O6
Calculated formula	C26 H40 O6
SMILES	OC(=O)[C@]1([C@@H]2[C@]([C@H]3[C@@]4(C[C@H]([C@@H](C4)CC3)COC(=O)C(C)C)CC2)(CCC1)C)COC(=O)C
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	21.962 ± 0.003 Å
b	7.6252 ± 0.0011 Å
c	15.114 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2531.1 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1502826.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502826.cif
36785	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502826 via cif-deposit CGI script.	1502826.cif