Crystallography Open Database

Information card for entry 2236978

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Structure parameters

Chemical name	2-(4-Methylphenyl)-2-oxoethyl 3-bromobenzoate
Formula	C16 H13 Br O3
Calculated formula	C16 H13 Br O3
SMILES	c1(cc(Br)ccc1)C(=O)OCC(=O)c1ccc(C)cc1
Title of publication	2-(4-Methylphenyl)-2-oxoethyl 3-bromobenzoate
Authors of publication	Khan, Imtiaz; Ibrar, Aliya; Korzański, Artur; Kubicki, Maciej
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	o3465
a	4.7977 ± 0.0003 Å
b	10.9951 ± 0.0007 Å
c	14.1645 ± 0.0008 Å
α	74.829 ± 0.005°
β	87.758 ± 0.005°
γ	79.327 ± 0.005°
Cell volume	708.64 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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