Crystallography Open Database

Information card for entry 1559488

Preview

Coordinates	1559488.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	endo,exo-7,8-dihydroxy-exo-7-methyl-
Formula	C8 H12 O4
Calculated formula	C8 H12 O4
SMILES	O1[C@@H]2[C@H](CC1=O)C[C@](O)([C@H]2O)C.O1[C@H]2[C@@H](CC1=O)C[C@@](O)([C@@H]2O)C
Title of publication	Performic Acid Oxidation of 1-Methylbicyclo[2.2.1]hept-5-en-2-one. Elucidation of Reaction Products by Multinuclear NMR Spectroscopy, X-Ray Diffraction and Molecular Mechanics Calculations
Authors of publication	Laihia, Katri; Rissanen, Kari; Kolehmainen, Erkki; Korvola, Jorma; Leskinen, Kari
Journal of publication	Acta Chemica Scandinavica
Year of publication	1991
Journal volume	45
Pages of publication	499 - 507
a	17.606 ± 0.005 Å
b	9.76 ± 0.003 Å
c	9.693 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1665.6 ± 0.8 Å³
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
259050 (current)	2020-11-09	cif/ Adding structures of 1559488 via cif-deposit CGI script.	1559488.cif