Crystallography Open Database

Information card for entry 7155294

Preview

Coordinates	7155294.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2-(2-Benzamidophenyl)-4,5-dihydrooxazol-5-yl)methyl acetate
Formula	C19 H18 N2 O4
Calculated formula	C19 H18 N2 O4
SMILES	c1(c(cccc1)NC(=O)c1ccccc1)C1=NCC(COC(=O)C)O1
Title of publication	Intramolecular oxyacetoxylation of N-allylamides: an expeditious synthesis of oxazolines and oxazines by using a PhI(OAc)2/hydrogen fluoride-pyridine system.
Authors of publication	Ranjith, Jala; Rajesh, Nomula; Sridhar, Balasubramanian; Radha Krishna, Palakodety
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	42
Pages of publication	10074 - 10079
a	7.3604 ± 0.0004 Å
b	9.3854 ± 0.0006 Å
c	12.8395 ± 0.001 Å
α	95.461 ± 0.004°
β	101.655 ± 0.004°
γ	105.055 ± 0.003°
Cell volume	828.57 ± 0.1 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1379
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
188308 (current)	2016-11-08	cif/ Updating files of 7155293, 7155294 Original log message: Adding full bibliography for 7155293--7155294.cif.	7155294.cif
186926	2016-10-05	cif/ Adding structures of 7155293, 7155294 via cif-deposit CGI script.	7155294.cif