Crystallography Open Database

Information card for entry 4029236

Preview

Coordinates	4029236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N3 O2
Calculated formula	C20 H19 N3 O2
SMILES	n1(ncc2ncc3cc(OC)c(OC)cc3c12)Cc1ccc(cc1)C
Title of publication	Regioselective and guided C-h activation of 4-nitropyrazoles.
Authors of publication	Iaroshenko, Viktor O; Gevorgyan, Ashot; Davydova, Olena; Villinger, Alexander; Langer, Peter
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	7
Pages of publication	2906 - 2915
a	9.61 ± 0.0003 Å
b	26.7655 ± 0.0008 Å
c	6.8056 ± 0.0002 Å
α	90°
β	105.485 ± 0.001°
γ	90°
Cell volume	1686.97 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0591
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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