Crystallography Open Database

Information card for entry 1543763

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Structure parameters

Formula	C17 H29 Cl3 O3
Calculated formula	C17 H29 Cl3 O3
SMILES	C(=O)(OCC)/C=C/[C@@H](Cl)[C@H](O)[C@H](Cl)[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	5.1865 ± 0.0003 Å
b	9.3623 ± 0.0005 Å
c	40.6608 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1974.39 ± 0.18 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0726
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.218
Diffraction radiation wavelength	1.5418 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.	1543763.cif
184769	2016-08-02	cif/ Adding structures of 1543763, 1543764 via cif-deposit CGI script.	1543763.cif