Crystallography Open Database

Information card for entry 2020516

2020515 << 2020516 >> 2020517

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Structure parameters

Chemical name	(20<i>R</i>,24<i>R</i>)-20,24-Epoxydammarane-3β,12β,25-triol monohydrate
Formula	C30 H54 O5
Calculated formula	C30 H54 O5
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.O
Title of publication	Synthesis and crystal structures of C24-epimeric 20(<i>R</i>)-ocotillol-type saponins
Authors of publication	Xu, Yang-Rong; Yang, Jing-Jing; Liu, Juan; Hou, Gui-Ge; Meng, Qing-Guo
Journal of publication	Acta Crystallographica Section C
Year of publication	2016
Journal volume	72
Journal issue	6
a	6.8503 ± 0.0006 Å
b	29.1839 ± 0.0018 Å
c	14.8014 ± 0.0009 Å
α	90°
β	102.7 ± 0.01°
γ	90°
Cell volume	2886.7 ± 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	0.1437
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2772
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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.	2020516.cif
182994	2016-05-18	cif/ hkl/ Adding structures of 2020515, 2020516 via cif-deposit CGI script.	2020516.cif