Crystallography Open Database

Information card for entry 4027191

Preview

Coordinates	4027191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O
Calculated formula	C20 H20 O
SMILES	O1c2c(c3c(cccc3)cc2)[C@@]23[C@@H]4C[C@H](C3)C[C@@H](C4)C[C@@H]12.O1c2c(c3c(cccc3)cc2)[C@]23[C@H]4C[C@@H](C3)C[C@H](C4)C[C@H]12
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	12.2521 ± 0.0002 Å
b	12.6316 ± 0.0002 Å
c	9.1798 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1420.7 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.101
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
178450 (current)	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.	4027191.cif
81259	2013-04-14	cif/ Adding structures of 4027191 via cif-deposit CGI script.	4027191.cif