Crystallography Open Database

Information card for entry 1502824

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Structure parameters

Formula	C27 H48 O9
Calculated formula	C27 H48 O9
SMILES	C1C[C@H](C([C@H]2CCC3=C[C@](CC[C@H]3[C@]12C)([C@H](CO)O)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O.CO
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	13.551 ± 0.006 Å
b	6.242 ± 0.003 Å
c	16.767 ± 0.007 Å
α	90°
β	102.966 ± 0.007°
γ	90°
Cell volume	1382.1 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.053
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502824.cif
176729	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.	1502824.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502824.cif
36783	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502824 via cif-deposit CGI script.	1502824.cif