Crystallography Open Database

Information card for entry 4026904

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Structure parameters

Formula	C18 H30 O3
Calculated formula	C18 H30 O3
SMILES	O1[C@]2(CCC)C[C@]3(O[C@@H]3CC[C@@]3(O[C@@H]3C[C@]12CCC)C)C.O1[C@@]2(CCC)C[C@@]3(O[C@H]3CC[C@]3(O[C@H]3C[C@@]12CCC)C)C
Title of publication	An Approach to Mimicking the Sesquiterpene Cyclase Phase by Nickel-Promoted Diene/Alkyne Cooligomerization
Authors of publication	Dane Holte; Daniel C. G. Götz; Phil S. Baran
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	825 - 842
a	5.5789 ± 0.0003 Å
b	11.6219 ± 0.0006 Å
c	13.0202 ± 0.0006 Å
α	94.998 ± 0.003°
β	92.49 ± 0.003°
γ	98.515 ± 0.003°
Cell volume	830.35 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026904.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026904.cif
80962	2013-04-11	cif/ Adding structures of 4026904 via cif-deposit CGI script.	4026904.cif