Crystallography Open Database

Information card for entry 1503696

Preview

Structure parameters

Formula	C32 H52 O5 S
Calculated formula	C32 H52 O5 S
SMILES	C1CC(=O)[C@]([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC=C1[C@]3(CC[C@@]2([C@H]1C[C@@](CC2)(C(=O)O)C)C)C)C)(C)CO.CS(C)=O
Title of publication	24-Hydroxyoleanane-type triterpenes from the aerial parts and roots of Oxytropis falcata.
Authors of publication	Chen, Wen-Hao; Qi, Huan-Yang; Shi, Yan-Ping
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	8
Pages of publication	1410 - 1413
a	7.2899 ± 0.0004 Å
b	11.7817 ± 0.0006 Å
c	36.3289 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3120.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0705
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1503696.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.	1503696.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503696.cif
38995	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503696 via cif-deposit CGI script.	1503696.cif