Crystallography Open Database

Information card for entry 4029750

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Structure parameters

Formula	C16 H14 Br4 O2
Calculated formula	C16 H14 Br4 O2
SMILES	c12ccccc1c(c1c(c2Br)[C@@H]([C@@H]([C@@H]([C@@H]1OC)Br)Br)OC)Br
Title of publication	Functionalization of anthracene: A selective route to brominated 1,4-anthraquinones.
Authors of publication	Berkil Akar, Kiymet; Cakmak, Osman; Büyükgüngör, Orhan; Sahin, Ertan
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	1036 - 1045
a	12.8322 ± 0.0006 Å
b	13.232 ± 0.0007 Å
c	11.1619 ± 0.0005 Å
α	90°
β	115.092 ± 0.003°
γ	90°
Cell volume	1716.38 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0776
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4029750.cif
178476	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 4/02/97.	4029750.cif
120273	2014-07-14	cif/ Adding structures of 4029750 via cif-deposit CGI script.	4029750.cif