Crystallography Open Database

Information card for entry 2020817

2020816 << 2020817 >> 2020818

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Structure parameters

Chemical name	(20<i>S</i>,24<i>S</i>)-3-Acetyl-20,24-epoxydammarane-3,12,25-triol
Formula	C32 H54 O5
Calculated formula	C32 H54 O5
SMILES	C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C[C@H]([C@H]1[C@]3(CC[C@@H]1[C@]1(C)CC[C@@H](C(C)(C)O)O1)C)O)C)(C)C)OC(=O)C
Title of publication	Synthesis and crystal structures of a 3-acetylated (20<i>S</i>,24<i>S</i>)-ocotillol-type saponin and its C-24 epimer
Authors of publication	Liu, Juan; Xu, Yang-Rong; An, Xing-Si; Hou, Gui-Ge; Meng, Qing-Guo
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	464 - 469
a	10.91 ± 0.002 Å
b	8.037 ± 0.0016 Å
c	17.018 ± 0.003 Å
α	90°
β	92.5 ± 0.03°
γ	90°
Cell volume	1490.8 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 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	0.0843
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020817.cif 2020817.hkl
199098	2017-07-25	cif/ hkl/ Adding structures of 2020815, 2020816, 2020817 via cif-deposit CGI script.	2020817.cif 2020817.hkl