Crystallography Open Database

Information card for entry 7061606

Preview

Coordinates	7061606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 N3 O3
Calculated formula	C10 H9 N3 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	6.3645 ± 0.0007 Å
b	7.7209 ± 0.0006 Å
c	11.7329 ± 0.0011 Å
α	94.916 ± 0.007°
β	97.452 ± 0.008°
γ	113.275 ± 0.009°
Cell volume	519.19 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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