Crystallography Open Database

Information card for entry 1503695

Preview

Structure parameters

Formula	C31 H50 O4
Calculated formula	C31 H50 O4
SMILES	C1C[C@@H]([C@]([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC=C1[C@]3(CC[C@@]2([C@H]1C[C@@]1(C[C@H]2O[C@H]1OC)C)C)C)C)(C)CO)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	12.3341 ± 0.001 Å
b	7.3877 ± 0.001 Å
c	30.799 ± 0.003 Å
α	90°
β	97.604 ± 0.002°
γ	90°
Cell volume	2781.7 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.374
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.	1503695.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.	1503695.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503695.cif
38994	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503695 via cif-deposit CGI script.	1503695.cif