Crystallography Open Database

Information card for entry 4033462

Preview

Coordinates	4033462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 F N O2 S
Calculated formula	C14 H14 F N O2 S
SMILES	[C@H](C1=C(C)NC(=S)O1)(c1c(cccc1)F)CC(=O)C
Title of publication	Organocatalyzed Asymmetric Vinylogous Addition of Oxazole-2(3H)-thiones to α,β-Unsaturated Ketones: An Additive-Free Approach for Diversification of Heterocyclic Scaffold.
Authors of publication	Silva, Sandrina; Matsuo, Bianca T.; da Silva, Rodrigo C.; Pozzi, Lucas V.; Correa, Arlene G.; Rollin, Patrick; Zukerman-Schpector, Julio; Ferreira, Marco A. B.; Paixão, Márcio W
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1701 - 1716
a	9.0004 ± 0.0007 Å
b	16.388 ± 0.001 Å
c	9.7835 ± 0.0008 Å
α	90°
β	90.926 ± 0.003°
γ	90°
Cell volume	1442.86 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
227524 (current)	2019-11-12	cif/ Updating files of 4033462 Original log message: Adding full bibliography for 4033462.cif.	4033462.cif
205982	2018-02-01	cif/ Adding structures of 4033462 via cif-deposit CGI script.	4033462.cif