Crystallography Open Database

Information card for entry 4033532

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Structure parameters

Formula	C17 H17 Br N4
Calculated formula	C17 H17 Br N4
SMILES	Brc1ccc(CN(Cn2nc(c3ccccc3)cn2)C)cc1
Title of publication	Regioselective Synthesis of N<sup>2</sup>-Alkylated-1,2,3 Triazoles and N<sup>1</sup>-Alkylated Benzotriazoles: Cu<sub>2</sub>S as a Recyclable Nanocatalyst for Oxidative Amination of N, N-Dimethylbenzylamines.
Authors of publication	Gupta, Sonu; Chandna, Nisha; Singh, Ajai K.; Jain, Nidhi
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	6
Pages of publication	3226 - 3235
a	9.62 ± 0.03 Å
b	5.811 ± 0.016 Å
c	28.8 ± 0.07 Å
α	90°
β	98.02 ± 0.04°
γ	90°
Cell volume	1594 ± 8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1851
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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