Crystallography Open Database

Information card for entry 7061609

Preview

Coordinates	7061609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 O5
Calculated formula	C8 H10 O5
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	3.8849 ± 0.0007 Å
b	30.166 ± 0.004 Å
c	7.806 ± 0.004 Å
α	90°
β	100.79 ± 0.03°
γ	90°
Cell volume	898.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1563
Residual factor for significantly intense reflections	0.0959
Weighted residual factors for significantly intense reflections	0.2331
Weighted residual factors for all reflections included in the refinement	0.2928
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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