Crystallography Open Database

Information card for entry 7160201

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Coordinates	7160201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F3 N3
Calculated formula	C18 H14 F3 N3
Title of publication	Facile access to trifluoromethyl propargyl alcohol by metal free transfer hydrogenation and cyanation of alkynyl Ketone
Authors of publication	Panda, Tarun K.; Devadkar , Ajitaro; Paul, Ishita; Dey, Soumyadip; Sau, Abhijit
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	7.0003 ± 0.0005 Å
b	10.2027 ± 0.0007 Å
c	12.3065 ± 0.0008 Å
α	105.651 ± 0.002°
β	105.77 ± 0.002°
γ	101.84 ± 0.002°
Cell volume	776.85 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0409
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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