Crystallography Open Database

Information card for entry 4035840

Preview

Coordinates	4035840.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	svk_591
Formula	C22 H14 F3 N O4
Calculated formula	C22 H14 F3 N O4
SMILES	o1c(nc(c2ccc(OC)cc2)c1C(=O)c1ccc(cc1)C(F)(F)F)c1occc1
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	7.1559 ± 0.0003 Å
b	9.9916 ± 0.0006 Å
c	13.054 ± 0.0004 Å
α	95.328 ± 0.004°
β	91.807 ± 0.003°
γ	102.699 ± 0.004°
Cell volume	905.28 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0582
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227259 (current)	2019-11-11	cif/ Adding structures of 4035837, 4035838, 4035839, 4035840 via cif-deposit CGI script.	4035840.cif