Crystallography Open Database

Information card for entry 1558418

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Structure parameters

Formula	C14 H26 O3
Calculated formula	C14 H26 O3
SMILES	O1C(CC[C@H]2OC([C@H](O)CC[C@]12C)(C)C)(C)C.O1C(CC[C@@H]2OC([C@@H](O)CC[C@@]12C)(C)C)(C)C
Title of publication	Pnictogen-bonding catalysis: brevetoxin-type polyether cyclizations
Authors of publication	Gini, Andrea; Paraja, Miguel; Galmés, Bartomeu; Besnard, Celine; Poblador-Bahamonde, Amalia I.; Sakai, Naomi; Frontera, Antonio; Matile, Stefan
Journal of publication	Chemical Science
Year of publication	2020
a	5.84981 ± 0.00012 Å
b	15.5147 ± 0.0004 Å
c	14.8525 ± 0.0003 Å
α	90°
β	90.681 ± 0.002°
γ	90°
Cell volume	1347.89 ± 0.05 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558418.cif
253462	2020-06-26	cif/ Adding structures of 1558415, 1558416, 1558417, 1558418, 1558419, 1558420, 1558421, 1558422, 1558423, 1558424, 1558425 via cif-deposit CGI script.	1558418.cif