Crystallography Open Database

Information card for entry 4033313

Preview

Coordinates	4033313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F3 N2 O2
Calculated formula	C14 H13 F3 N2 O2
SMILES	FC(F)(F)c1nc([nH]c1C(=O)OCC)c1c(cccc1)C
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	12.9089 ± 0.0008 Å
b	24.6306 ± 0.0018 Å
c	9.2995 ± 0.0008 Å
α	90°
β	104.03 ± 0.007°
γ	90°
Cell volume	2868.6 ± 0.4 Å³
Cell temperature	289.53 ± 0.1 K
Ambient diffraction temperature	289.53 ± 0.1 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	0.1125
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1571
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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