Crystallography Open Database

Information card for entry 4024388

Preview

Coordinates	4024388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 Br2 Cl O4
Calculated formula	C13 H19 Br2 Cl O4
SMILES	O1CC[C@@H]2O[C@@H](C[C@H]([C@H](C[C@@H]2Cl)OC(=O)C)Br)[C@H](Br)C1.O1CC[C@H]2O[C@H](C[C@@H]([C@@H](C[C@H]2Cl)OC(=O)C)Br)[C@@H](Br)C1
Title of publication	Bromonium Ion Induced Transannular Oxonium Ion Formation-Fragmentation in Model Obtusallene Systems and Structural Reassignment of Obtusallenes V-VII
Authors of publication	D. Christopher Braddock; David S. Millan; Yolanda Pérez-Fuertes; Rebecca H. Pouwer; Richard N. Sheppard; Savade Solanki; Andrew J. P. White
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	1835 - 1841
a	15.615 ± 0.0003 Å
b	11.0079 ± 0.0002 Å
c	9.15002 ± 0.00019 Å
α	90°
β	99.8615 ± 0.0018°
γ	90°
Cell volume	1549.54 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0433
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178422 (current)	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 4/02/43.	4024388.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024388.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024388.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024388.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024388.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024388.cif