Crystallography Open Database

Information card for entry 7160676

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Coordinates	7160676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br N2 O Se
Calculated formula	C16 H11 Br N2 O Se
Title of publication	NBS-mediated <i>C</i>-selenocyanation/cyclization of enaminones with KSeCN: a mild and efficient synthesis of 2-aminoselenazoles.
Authors of publication	Yuan, Fei; Xin, Yi-Yuan; Yuan, Cai-Feng; Chen, Zhuo; Qin, Tong-Ling; Hu, Wen-Xia; Duan, Jia-Huan; Tang, E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	35
Pages of publication	7975 - 7983
a	33.7911 ± 0.0009 Å
b	33.7911 ± 0.0009 Å
c	7.3889 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	7306.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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