Crystallography Open Database

Information card for entry 7233377

Preview

Coordinates	7233377.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-methyl-1-phenyl-4-(p-tolylselanyl)-1H-pyrazol-5-amine
Formula	C17 H17 N3 Se
Calculated formula	C17 H17 N3 Se
Title of publication	Copper-catalyzed direct C‒H arylselenation of 4-nitro-pyrazoles and other heterocycles with selenium powder and aryl iodides. Access to unsymmetrical heteroaryl selenides
Authors of publication	Jakubczyk, Michał; Mkrtchyan, Satenik; Madura, Izabela D.; Marek, Paulina H.; Iaroshenko, Viktor O.
Journal of publication	RSC Advances
Year of publication	2019
Journal volume	9
Journal issue	44
Pages of publication	25368
a	12.5515 ± 0.0005 Å
b	5.93199 ± 0.00019 Å
c	21.5896 ± 0.0011 Å
α	90°
β	101.138 ± 0.004°
γ	90°
Cell volume	1577.18 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0596
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217522 (current)	2019-08-14	cif/ Adding structures of 7233377, 7233378, 7233379, 7233380, 7233381, 7233382, 7233383, 7233384 via cif-deposit CGI script.	7233377.cif