Crystallography Open Database

Information card for entry 4027601

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Coordinates	4027601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3
Calculated formula	C21 H21 N3
Title of publication	Palladium(II)-Catalyzed Oxidative C-H/C-H Coupling and Eliminative SNH Reactions in Direct Functionalization of Imidazole Oxides with Indoles
Authors of publication	Mikhail V. Varaksin; Irina A. Utepova; Oleg N. Chupakhin; Valery N. Charushin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9087 - 9093
a	7.0534 ± 0.0007 Å
b	9.6657 ± 0.001 Å
c	13.8868 ± 0.0014 Å
α	84.001 ± 0.008°
β	77.75 ± 0.009°
γ	74.099 ± 0.009°
Cell volume	888.71 ± 0.16 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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