Crystallography Open Database

Information card for entry 4027371

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Coordinates	4027371.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	in manuscript 7m
Formula	C12 H7 F6 N O3
Calculated formula	C12 H7 F6 N O3
Title of publication	From Propargylic Amides to Functionalized Oxazoles: Domino Gold Catalysis/Oxidation by Dioxygen
Authors of publication	A. Stephen K. Hashmi; Maria Camila Blanco Jaimes; Andreas M. Schuster; Frank Rominger
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6394 - 6408
a	11.553 ± 0.0002 Å
b	14.4441 ± 0.0003 Å
c	18.2458 ± 0.0003 Å
α	69.634 ± 0.001°
β	78.432 ± 0.001°
γ	69.941 ± 0.001°
Cell volume	2669.83 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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