Crystallography Open Database

Information card for entry 7057563

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Coordinates	7057563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 Br N2 O
Calculated formula	C14 H11 Br N2 O
Title of publication	I2-Mediated transition-metal-free aromatic C‒H amination for the synthesis of benzimidazol-2-ones and related heterocycles
Authors of publication	Meng, Yinggao; Wang, Bingnan; Ren, Linning; Zhao, Qiongli; Yu, Wenquan; Chang, Junbiao
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	16
Pages of publication	13790
a	7.7776 ± 0.0008 Å
b	25.3003 ± 0.0011 Å
c	16.5229 ± 0.0019 Å
α	90°
β	130.314 ± 0.018°
γ	90°
Cell volume	2479.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1075
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.2419
Weighted residual factors for all reflections included in the refinement	0.2746
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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