Crystallography Open Database

Information card for entry 1519623

1519622 << 1519623 >> 1519624

Preview

Coordinates	1519623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 I N O2
Calculated formula	C15 H10 I N O2
SMILES	c1ccccc1C1=C(I)N(C(=O)O1)c1ccccc1
Title of publication	Controlled Synthesis of 1,3,5-Oxadiazin-2-ones and Oxazolones through Regioselective Iodocyclization of Ynamides.
Authors of publication	Huang, Hai; Zhu, Xiaolin; He, Guangke; Liu, Qi; Fan, Junzhen; Zhu, Hongjun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2510 - 2513
a	24.877 ± 0.01 Å
b	7.087 ± 0.003 Å
c	7.92 ± 0.003 Å
α	90°
β	90.593 ± 0.006°
γ	90°
Cell volume	1396.2 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2091
Weighted residual factors for all reflections included in the refinement	0.2199
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519623.cif
141401	2015-07-09	cif/ Updating files of 1519623 Original log message: Adding full bibliography for 1519623.cif.	1519623.cif
136348	2015-05-13	cif/ Adding structures of 1519623 via cif-deposit CGI script.	1519623.cif