Crystallography Open Database

Information card for entry 7160202

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Coordinates	7160202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cl F3 N2
Calculated formula	C16 H12 Cl F3 N2
Title of publication	Facile access to trifluoromethyl propargyl alcohol by metal-free transfer hydrogenation and cyanation of alkynyl ketones.
Authors of publication	Ajitrao Kisan, Devadkar; Paul, Ishita; Dey, Soumyadip; Sau, Abhijit; Panda, Tarun K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	23
Journal issue	1
Pages of publication	197 - 201
a	13.9662 ± 0.0018 Å
b	6.6425 ± 0.0008 Å
c	16.868 ± 0.002 Å
α	90°
β	106.588 ± 0.005°
γ	90°
Cell volume	1499.7 ± 0.3 Å³
Cell temperature	305 ± 2 K
Ambient diffraction temperature	305 ± 2 K
Number of distinct elements	5
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	0.0728
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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