Crystallography Open Database

Information card for entry 1559182

Preview

Coordinates	1559182.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	exo,endo-7,8-dihydroxy-5-methyl-
Formula	C8 H12 O4
Calculated formula	C8 H2 O4
SMILES	O1[C@H]2[C@@](CC1=O)(C[C@H](O)[C@H]2O)C.O1[C@@H]2[C@](CC1=O)(C[C@@H](O)[C@@H]2O)C
Title of publication	NMR Spectroscopic, Molecular Mechanics and X-Ray Crystallographic Studies of Performic Acid Oxidation Products of 4-, 5- and 6-Methylbicyclo[2.2.1]hept-5-en-2-ones
Authors of publication	Kolehmainen, E.; Laihia, K.; Rissanen, K.; Korvola, J.; Niemi, V.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1992
Journal volume	46
Pages of publication	290 - 297
a	11.132 ± 0.002 Å
b	10.027 ± 0.001 Å
c	7.539 ± 0.001 Å
α	90°
β	100.25 ± 0.01°
γ	90°
Cell volume	828.1 ± 0.2 Å³
Ambient diffraction temperature	296 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	0.036
Weighted residual factors for significantly intense reflections	0.047
Diffraction radiation probe	x-ray
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
256718 (current)	2020-09-24	cif/ Adding structures of 1559182 via cif-deposit CGI script.	1559182.cif