Crystallography Open Database

Information card for entry 4027137

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Structure parameters

Formula	C5 H3 Br O2
Calculated formula	C5 H3 Br O2
SMILES	Brc1c(=O)occc1
Title of publication	Synthesis of Bromo-, Boryl-, and Stannyl-Functionalized 1,2-Bis(trimethylsilyl)benzenes via Diels-Alder or C-H Activation Reactions
Authors of publication	Christian Reus; Nai-Wei Liu; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3518 - 3523
a	10.664 ± 0.003 Å
b	13.107 ± 0.003 Å
c	3.9339 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	549.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.365
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027137.cif
178450	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 4/02/71.	4027137.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4027137.cif
81205	2013-04-14	cif/ Adding structures of 4027137 via cif-deposit CGI script.	4027137.cif