Crystallography Open Database

Information card for entry 7061611

Preview

Coordinates	7061611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 N5 O4
Calculated formula	C20 H27 N5 O4
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	7.8627 ± 0.0004 Å
b	10.6927 ± 0.0005 Å
c	24.4593 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2056.38 ± 0.17 Å³
Cell temperature	204 ± 2 K
Ambient diffraction temperature	204 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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