Crystallography Open Database

Information card for entry 1504445

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Structure parameters

Formula	C20 H30 O5
Calculated formula	C20 H30 O5
SMILES	O[C@H]1C[C@@H]2C(CCC[C@]2([C@H]2[C@@]1(O)[C@H]1OC(=O)[C@H]([C@@H]1C(=O)C2)C)C)(C)C
Title of publication	Diterpenoids from the roots of Suregada glomerulata.
Authors of publication	Yan, Ren-Yi; Tan, Yong-Xia; Cui, Xi-Qiang; Chen, Ruo-Yun; Yu, De-Quan
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	2
Pages of publication	195 - 198
a	7.544 ± 0.001 Å
b	6.066 ± 0.001 Å
c	20.579 ± 0.001 Å
α	90°
β	99.92 ± 0.04°
γ	90°
Cell volume	927.7 ± 0.2 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	0.089
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2068
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1504445.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504445.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.	1504445.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504445.cif
42065	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504445 via cif-deposit CGI script.	1504445.cif