Crystallography Open Database

Information card for entry 1554408

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Structure parameters

Chemical name	Methyl 5-(5-bromo-2-hydroxybenzoyl) nicotinate
Formula	C14 H10 Br N O4
Calculated formula	C14 H10 Br N O4
Title of publication	Copper-catalyzed [3 + 2 + 1] annulation for functionalized pyridines as potent and dynamic UV absorbers
Authors of publication	Maezono, Shizuka Mei Bautista; Kim, Sung Hong; Lee, Yong Rok
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	23
Pages of publication	3368
a	7.5983 ± 0.0003 Å
b	16.424 ± 0.0007 Å
c	20.8458 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2601.44 ± 0.18 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0345
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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