Crystallography Open Database

Information card for entry 2020515

2020514 << 2020515 >> 2020516

Preview

Coordinates	2020515.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(20<i>R</i>,24<i>S</i>)-20-24-Epoxydammarane-3β,12β,25-triol
Formula	C30 H52 O4
Calculated formula	C30 H52 O4
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
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	23.908 ± 0.005 Å
b	7.4853 ± 0.0015 Å
c	15.363 ± 0.003 Å
α	90°
β	91.89 ± 0.03°
γ	90°
Cell volume	2747.8 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0477
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
182994 (current)	2016-05-18	cif/ hkl/ Adding structures of 2020515, 2020516 via cif-deposit CGI script.	2020515.cif