Crystallography Open Database

Information card for entry 4026258

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Coordinates	4026258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Br2 O6
Calculated formula	C10 H10 Br2 O6
SMILES	BrC1=C(O)C(=O)[C@](Br)(C[C@@H]1C(=O)OC)C(=O)OC.BrC1=C(O)C(=O)[C@@](Br)(C[C@H]1C(=O)OC)C(=O)OC
Title of publication	Grob Fragmentation of Norbornyl α-Diketones: A Route to α-Ketoenols and Aromatic Compounds
Authors of publication	Faiz Ahmed Khan; Ch. Nageswara Rao
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3320 - 3328
a	16.458 ± 0.006 Å
b	6.3995 ± 0.0019 Å
c	13.491 ± 0.005 Å
α	90°
β	115.273 ± 0.01°
γ	90°
Cell volume	1284.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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