Crystallography Open Database

Information card for entry 2240144

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Structure parameters

Chemical name	(<i>E</i>)-3-(5-Bromo-2-hydroxyphenyl)acrylaldehyde
Formula	C9 H7 Br O2
Calculated formula	C9 H7 Br O2
SMILES	c1(O)c(cc(Br)cc1)/C=C/C=O
Title of publication	Crystal structure of (<i>E</i>)-3-(5-bromo-2-hydroxyphenyl)acrylaldehyde
Authors of publication	Kim, Sung-Gon
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	11
Pages of publication	o1219 - o1220
a	12.123 ± 0.0011 Å
b	15.0901 ± 0.0014 Å
c	4.8763 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	892.06 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0424
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181901 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01	2240144.cif 2240144.hkl
181321	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01.	2240144.cif 2240144.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240144.cif 2240144.hkl
126110	2014-11-01	cif/ hkl/ Adding structures of 2240144 via cif-deposit CGI script.	2240144.cif 2240144.hkl