Crystallography Open Database

Information card for entry 4109188

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Structure parameters

Chemical name	6-methyl-1-phenyl-7-vinyl-8-oxabicyclo[3.2.1]octane
Formula	C16 H20 O
Calculated formula	C16 H20 O
SMILES	O1[C@]2(CCC[C@@H]1[C@@H]([C@H]2C=C)C)c1ccccc1
Title of publication	Simple, Stable, and Versatile Double-Allylation Reagents for the Stereoselective Preparation of Skeletally Diverse Compounds
Authors of publication	Feng Peng; Dennis G. Hall
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3070 - 3071
a	7.7032 ± 0.0005 Å
b	8.2335 ± 0.0005 Å
c	20.6614 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1310.43 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
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	0.0359
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109188.cif
178837	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109188.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109188.cif
57943	2012-05-23	cif/ Adding structures of 4109188 via cif-deposit CGI script.	4109188.cif