Crystallography Open Database

Information card for entry 7061608

Preview

Coordinates	7061608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O6
Calculated formula	C12 H12 O6
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	18.1583 ± 0.0004 Å
b	10.1532 ± 0.0002 Å
c	26.4824 ± 0.0005 Å
α	90°
β	104.542 ± 0.002°
γ	90°
Cell volume	4726.01 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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