Crystallography Open Database

Information card for entry 4027189

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Structure parameters

Formula	C20 H20 O
Calculated formula	C20 H20 O
SMILES	C1(=C2C3CC4CC(C3)CC2C4)c2c(cccc2)C(=O)C=C1
Title of publication	Sterically Congested Adamantylnaphthalene Quinone Methides
Authors of publication	Jelena Veljković; Lidija Uzelac; Krešimir Molčanov; Kata Mlinarić-Majerski; Marijeta Kralj; Peter Wan; Nikola Basarić
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4596 - 4610
a	10.2751 ± 0.0003 Å
b	11.4027 ± 0.0002 Å
c	13.4566 ± 0.0004 Å
α	90°
β	112.131 ± 0.004°
γ	90°
Cell volume	1460.47 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
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.	4027189.cif
178450	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 4/02/71.	4027189.cif
81257	2013-04-14	cif/ Adding structures of 4027189 via cif-deposit CGI script.	4027189.cif