Crystallography Open Database

Information card for entry 7233381

Preview

Coordinates	7233381.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 2-((5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)selanyl)benzoate
Formula	C18 H17 N3 O2 Se
Calculated formula	C18 H17 N3 O2 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	12.6478 ± 0.001 Å
b	10.1017 ± 0.0008 Å
c	26.833 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3428.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1656
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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.	7233381.cif