Crystallography Open Database

Information card for entry 4033312

Preview

Coordinates	4033312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br F3 N2 O2
Calculated formula	C13 H10 Br F3 N2 O2
SMILES	Brc1ccc(cc1)c1[nH]c(c(n1)C(F)(F)F)C(=O)OCC
Title of publication	A Domino Azidation/C-H Amination Approach toward Trifluoromethyl Substituted Imidazoles.
Authors of publication	Ma, Haichao; Zhang, Xiaoyan; Chen, Liangliang; Yu, Wei
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	22
Pages of publication	11841 - 11847
a	8.0597 ± 0.0007 Å
b	8.0602 ± 0.0007 Å
c	12.276 ± 0.001 Å
α	85.354 ± 0.007°
β	76.767 ± 0.007°
γ	64.817 ± 0.009°
Cell volume	702.4 ± 0.12 Å³
Cell temperature	291.9 ± 0.3 K
Ambient diffraction temperature	291.9 ± 0.3 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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