Crystallography Open Database

Information card for entry 4027757

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Structure parameters

Formula	C18 H20 O6
Calculated formula	C18 H20 O6
SMILES	O(C(=O)C)[C@@H]1[C@@H](OC(=O)C)[C@@]2(OC\1=C/C#CC#CC)OCCCC2.O(C(=O)C)[C@H]1[C@H](OC(=O)C)[C@]2(OC\1=C/C#CC#CC)OCCCC2
Title of publication	Synthesis of Stereoisomers of Artemisia and Chrysanthemum Bis(acetylenic) Enol Ether Spiroacetals
Authors of publication	Boshen Wu; George C. Feast; Amber L. Thompson; Jeremy Robertson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10623 - 10630
a	8.8737 ± 0.0002 Å
b	9.7374 ± 0.0002 Å
c	11.242 ± 0.0003 Å
α	95.422 ± 0.001°
β	112.71 ± 0.0012°
γ	99.3154 ± 0.0013°
Cell volume	871.01 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0476
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections	0.1104
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	0.9195
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4027757.cif
178456	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 4/02/77.	4027757.cif
81843	2013-04-17	cif/ Adding structures of 4027757 via cif-deposit CGI script.	4027757.cif