Crystallography Open Database

Information card for entry 7160387

Preview

Coordinates	7160387.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	shweta
Formula	C16 H12 Br F3 N2 O3
Calculated formula	C16 H12 Br F3 N2 O3
Title of publication	Copper-catalyzed enantioselective propargylic [3 + 2] cycloaddition: access to oxygen heterocycles featuring a CF<sub>3</sub>-substituted quaternary stereocenter.
Authors of publication	Rohilla, Shweta; Khan, Zahid Ahmad; Singh, Vinod K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	11
Pages of publication	2731 - 2736
a	10.4398 ± 0.0003 Å
b	10.4398 ± 0.0003 Å
c	28.3533 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3090.21 ± 0.16 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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