Crystallography Open Database

Information card for entry 4025937

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Structure parameters

Formula	C8 H12 Br Cl O
Calculated formula	C8 H12 Br Cl O
Title of publication	Intramolecular Bromonium Ion Assisted Epoxide Ring-Opening: Capture of the Oxonium Ion with an Added External Nucleophile
Authors of publication	Karl J. Bonney; D. Christopher Braddock; Andrew J. P. White; Muhammad Yaqoob
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	97 - 104
a	13.0338 ± 0.0005 Å
b	9.1341 ± 0.0004 Å
c	7.5874 ± 0.0003 Å
α	90°
β	93.62 ± 0.003°
γ	90°
Cell volume	901.49 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4025937.cif
178438	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 4/02/59.	4025937.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025937.cif
37346	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025937 via cif-deposit CGI script.	4025937.cif