Crystallography Open Database

Information card for entry 4027631

Preview

Structure parameters

Formula	C10 H9 Br O2
Calculated formula	C10 H9 Br O2
SMILES	Br[C@H]1CC(=O)O[C@@H]1c1ccccc1.Br[C@@H]1CC(=O)O[C@H]1c1ccccc1
Title of publication	Isoselenazolones as Catalysts for the Activation of Bromine: Bromolactonization of Alkenoic Acids and Oxidation of Alcohols
Authors of publication	Shah Jaimin Balkrishna; Ch Durga Prasad; Piyush Panini; Michael R. Detty; Deepak Chopra; Sangit Kumar
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9541 - 9552
a	9.0384 ± 0.0003 Å
b	7.883 ± 0.0003 Å
c	27.4231 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1953.89 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
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.	4027631.cif
178455	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027631.cif
81716	2013-04-16	cif/ Adding structures of 4027631 via cif-deposit CGI script.	4027631.cif