Crystallography Open Database

Information card for entry 4129364

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Structure parameters

Formula	C20 H33 Cl O2
Calculated formula	C20 H33 Cl O2
SMILES	ClC([C@H]1O[C@@]([C@@H]2[C@@H]3[C@@H](CCC(=C3)C)[C@@](O)(CC2)C)(CC1)C)(C)C
Title of publication	Synthesis and potent antimalarial activity of kalihinol B.
Authors of publication	Daub, Mary Elisabeth; Prudhomme, Jacques; Le Roch, Karine; Vanderwal, Christopher D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	15
Pages of publication	4912 - 4915
a	29.89 ± 0.004 Å
b	29.89 ± 0.004 Å
c	5.8875 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	4555.3 ± 1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129364.cif
240093	2019-11-25	cif/ Adding structures of 4129364 via cif-deposit CGI script.	4129364.cif