Crystallography Open Database

Information card for entry 1529350

Preview

Coordinates	1529350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Br F3 N2 O2 S
Calculated formula	C16 H10 Br F3 N2 O2 S
SMILES	Brc1nc(c2ccccc2)cn1S(=O)(=O)c1ccc(cc1)C(F)(F)F
Title of publication	Synthesis of 2-bromoimidazoles from alkynes, N-sulfonylazides, and bromocyanides.
Authors of publication	Lee, Eunsook; Ryu, Taekyu; Shin, Eunji; Son, Jeong-Yu; Choi, Wonseok; Lee, Phil Ho
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2470 - 2473
a	11.4371 ± 0.0003 Å
b	13.3473 ± 0.0003 Å
c	22.4306 ± 0.0007 Å
α	90°
β	101.301 ± 0.001°
γ	90°
Cell volume	3357.74 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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