Crystallography Open Database

Information card for entry 1543764

Preview

Structure parameters

Formula	C15 H28 Cl2 O4
Calculated formula	C15 H28 Cl2 O4
SMILES	Cl[C@@H]([C@H]([C@@H](C(=O)OCC)O)O)[C@@H](Cl)CCCCCCCC
Title of publication	Synthesis of Malhamensilipin A Exploiting Iterative Epoxidation/Chlorination: Experimental and Computational Analysis of Epoxide-Derived Chloronium Ions
Authors of publication	Saska, Jan; Lewis, William; Paton, Robert; Denton, Ross Matthew
Journal of publication	Chem. Sci.
Year of publication	2016
a	5.554 ± 0.0006 Å
b	8.7336 ± 0.001 Å
c	36.98 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1793.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1504
Residual factor for significantly intense reflections	0.1349
Weighted residual factors for significantly intense reflections	0.3369
Weighted residual factors for all reflections included in the refinement	0.3452
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543764.cif
184769	2016-08-02	cif/ Adding structures of 1543763, 1543764 via cif-deposit CGI script.	1543764.cif