Crystallography Open Database

Information card for entry 2004535

2004534 << 2004535 >> 2004536

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Structure parameters

Common name	bromacetyl salicylic acid
Chemical name	2-bromoacetoxy-benzoic acid
Formula	C9 H7 Br O4
Calculated formula	C9 H7 Br O4
SMILES	BrCC(=O)Oc1ccccc1C(=O)O
Title of publication	2-Bromoacetoxybenzoic Acid, a Brominated Aspirin Analog
Authors of publication	Loll, P. J.; Garavito, R. M.; Carrell, C. J.; Carrell, H. L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	2
Pages of publication	375 - 377
a	12.438 ± 0.006 Å
b	4.726 ± 0.003 Å
c	16.703 ± 0.006 Å
α	90°
β	92.5 ± 0.02°
γ	90°
Cell volume	980.9 ± 0.9 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.1114
Weighted residual factors for significantly intense reflections	0.1047
Goodness-of-fit parameter for all reflections	0.961
Goodness-of-fit parameter for significantly intense reflections	1.117
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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