Crystallography Open Database

Information card for entry 1559489

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Structure parameters

Common name	exo,endo-7,8-dihydroxy-endo-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	5.976 ± 0.001 Å
b	7.16 ± 0.002 Å
c	10.307 ± 0.002 Å
α	83.43 ± 0.01°
β	79.01 ± 0.01°
γ	75.23 ± 0.01°
Cell volume	417.62 ± 0.16 Å³
Ambient diffraction temperature	296 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	0.04
Weighted residual factors for significantly intense reflections	0.039
Goodness-of-fit parameter for all reflections included in the refinement	1.64
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559489.cif
259051	2020-11-09	cif/ Adding structures of 1559489 via cif-deposit CGI script.	1559489.cif