Crystallography Open Database

Information card for entry 2020816

2020815 << 2020816 >> 2020817

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Structure parameters

Chemical name	(20<i>S</i>,24<i>R</i>)-3-Acetyl-20,24-epoxydammarane-3β,12β,25-triol ethanol hemisolvate
Formula	C33 H57 O5.5
Calculated formula	C33 H57 O5.5
SMILES	O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@]1(CC[C@@H]2[C@]1(O[C@H](CC1)C(O)(C)C)C)C)C)C)C(=O)C.OCC
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	17.9895 ± 0.0011 Å
b	8.2912 ± 0.0004 Å
c	22.7981 ± 0.0018 Å
α	90°
β	108.343 ± 0.002°
γ	90°
Cell volume	3227.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0799
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 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.	2020816.cif 2020816.hkl
199098	2017-07-25	cif/ hkl/ Adding structures of 2020815, 2020816, 2020817 via cif-deposit CGI script.	2020816.cif 2020816.hkl