Crystallography Open Database

Information card for entry 2012775

2012774 << 2012775 >> 2012776

Preview

Coordinates	2012775.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-[N-(Benzotriazol-1-ylmethyl)amino]-3-tert-butyl-1-phenylpyrazole
Formula	C20 H22 N6
Calculated formula	C20 H22 N6
SMILES	n1(nnc2c1cccc2)CNc1n(nc(c1)C(C)(C)C)c1ccccc1
Title of publication	5-[<i>N</i>-(1<i>H</i>-Benzotriazol-1-ylmethyl)amino]-3-<i>tert</i>-butyl-1-phenylpyrazole: sheets built from N—H···N, C—H···N and C—H···π(pyrazole) interactions
Authors of publication	Glidewell, Christopher; Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Rengifo, Emerson; Abonia, Rodrigo
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	o314 - o317
a	7.238 ± 0.0005 Å
b	11.9743 ± 0.0009 Å
c	21.2062 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1837.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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