Crystallography Open Database

Information card for entry 4035839

Preview

Coordinates	4035839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 F3 N O4
Calculated formula	C22 H14 F3 N O4
Title of publication	Synthesis of 2,4,5-Trisubstituted Oxazoles with Complementary Regioselectivity from α-Oxoketene Dithioacetals and β-(Methylthio)-β-(het)aryl-2-propenones.
Authors of publication	Kumar, Siripuram Vijay; Acharya, Anand; Ila, Hiriyakkanavar
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6607 - 6622
a	32.547 ± 0.002 Å
b	4.2555 ± 0.0002 Å
c	30.366 ± 0.0019 Å
α	90°
β	114.419 ± 0.007°
γ	90°
Cell volume	3829.6 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.1771
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.19
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4035839.html