Crystallography Open Database

Information card for entry 7061612

Preview

Coordinates	7061612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 N2 O3
Calculated formula	C14 H22 N2 O3
Title of publication	Tandem amide coupling and hydroamination: unexpected benzotriazole oxide addition to the propiolic acid triple bond
Authors of publication	Opačak, Saša; Perić, Berislav; Gojšić, Tomislav; Čikoš, Ana; Vikić-Topić, Dražen; Kirin, Srećko I.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	27
Pages of publication	13275 - 13285
a	16.216 ± 0.003 Å
b	16.216 ± 0.003 Å
c	5.1307 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1168.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.1659
Residual factor for significantly intense reflections	0.1419
Weighted residual factors for significantly intense reflections	0.3939
Weighted residual factors for all reflections included in the refinement	0.4401
Goodness-of-fit parameter for all reflections included in the refinement	1.393
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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