Crystallography Open Database

Information card for entry 2238929

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Structure parameters

Chemical name	2-Bromo-3-hydroxy-6-methylpyridine
Formula	C6 H6 Br N O
Calculated formula	C6 H6 Br N O
SMILES	Cc1ccc(c(n1)Br)O
Title of publication	2-Bromo-3-hydroxy-6-methylpyridine
Authors of publication	Singh, Govind Pratap; Rajesh Goud, N.; Jeevan Kumar, P.; Sundaresan, C. N.; Nageswara Rao, G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1729
a	11.4484 ± 0.0019 Å
b	9.0914 ± 0.0015 Å
c	13.23 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1377 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238929.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238929.cif
92356	2014-01-12	cif/ Adding structures of 2238929 via cif-deposit CGI script.	2238929.cif