Crystallography Open Database

Information card for entry 1504863

Preview

Coordinates	1504863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Br2 O2
Calculated formula	C14 H8 Br2 O2
SMILES	Brc1ccc(cc1)C(=O)C(=O)c1ccc(Br)cc1
Title of publication	Enantioselective synthesis utilizing enantiomorphous organic crystal of achiral benzils as a source of chirality in asymmetric autocatalysis.
Authors of publication	Kawasaki, Tsuneomi; Harada, Yuuki; Suzuki, Kenta; Tobita, Takayuki; Florini, Nicola; Pályi, Gyula; Soai, Kenso
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	18
Pages of publication	4085 - 4088
a	5.9307 ± 0.0012 Å
b	26.138 ± 0.006 Å
c	3.9251 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	608.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504863.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504863.cif
42422	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504863 via cif-deposit CGI script.	1504863.cif