Crystallography Open Database

Information card for entry 4026257

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Structure parameters

Formula	C10 H9 B Br2 F2 O6
Calculated formula	C10 H9 B Br2 F2 O6
SMILES	BrC1(Br)C(C(=O)OC)CC2=C(OC)O[B]([O]=C2C1=O)(F)F
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	6.778 ± 0.005 Å
b	10.779 ± 0.005 Å
c	18.776 ± 0.005 Å
α	90 ± 0.005°
β	99.987 ± 0.005°
γ	90 ± 0.005°
Cell volume	1351 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026257.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026257.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026257.cif
38609	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026257 via cif-deposit CGI script.	4026257.cif