Crystallography Open Database

Information card for entry 1557954

Preview

Coordinates	1557954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,4,6,7-Tetramethy1-1,2-dihydronaphthalene-r-1,c-2-diol
Formula	C14 H18 O2
Calculated formula	C14 O2
SMILES	O[C@]1([C@@H](O)C=C(c2cc(c(cc12)C)C)C)C.O[C@@]1([C@H](O)C=C(c2cc(c(cc12)C)C)C)C
Title of publication	Photochemical Nitration by Tetranitromethane. Part XXIV. Adduct Formation in the Photochemical Reaction of 1,4,6,7-Tetramethylnaphthalene; Some Rearrangement Studies of 1,4,6,7-Tetramethyl-r-1-nitro-t-4-trinitromethyl-1,4-dihydronaphthalene and Evidence for Inverted Spin Trapping of Trinitromethanide Ion
Authors of publication	Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	571 - 584
a	5.264 ± 0.001 Å
b	8.505 ± 0.002 Å
c	13.864 ± 0.003 Å
α	104.08 ± 0.03°
β	100.04 ± 0.03°
γ	94.96 ± 0.03°
Cell volume	587.4 ± 0.2 Å³
Ambient diffraction temperature	130 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 significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251271 (current)	2020-04-29	cif/ Adding structures of 1557954 via cif-deposit CGI script.	1557954.cif