Crystallography Open Database

Information card for entry 1504446

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Structure parameters

Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	OC(=O)[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](OC(=O)C3)(C1)C)C)C
Title of publication	Microbial transformation of isosteviol lactone and evaluation of the transformation products on androgen response element.
Authors of publication	Chou, Bo-Hon; Yang, Li-Ming; Chang, Shwu-Fen; Hsu, Feng-Lin; Lo, Chia-Hsin; Liaw, Jia-Horng; Liu, Pan-Chun; Lin, Shwu-Jiuan
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	4
Pages of publication	602 - 607
a	12.1841 ± 0.0002 Å
b	14.0401 ± 0.0002 Å
c	20.8894 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3573.47 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0567
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
201954 (current)	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.	1504446.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.	1504446.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504446.cif
42066	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504446 via cif-deposit CGI script.	1504446.cif