Crystallography Open Database

Information card for entry 4508611

Preview

Structure parameters

Formula	C36 H50 O10
Calculated formula	C36 H50 O10
SMILES	O1[C@]23CC=CC(=O)[C@@]3([C@@H]3[C@@H](C[C@@H]12)[C@H]1[C@](CC3)([C@H](CC1)[C@H](C)[C@@H]1OC(=O)C(=C(C1)C)COC(=O)C)C)COC(=O)C.O(C(=O)C)CC
Title of publication	Synthesis and Cytotoxicity of Semisynthetic Withalongolide A Analogues
Authors of publication	Motiwala, Hashim F.; Bazzill, Joseph; Samadi, Abbas; Zhang, Huaping; Timmermann, Barbara N.; Cohen, Mark S.; Aub Jeffrey
Journal of publication	ACS Medicinal Chemistry Letters
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	1069
a	11.9047 ± 0.0004 Å
b	12.2331 ± 0.0004 Å
c	12.3943 ± 0.0004 Å
α	90°
β	108.556 ± 0.001°
γ	90°
Cell volume	1711.16 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0431
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508611.cif
179622	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508611.cif
91690	2013-12-13	cif/ Adding structures of 4508611 via cif-deposit CGI script.	4508611.cif