Crystallography Open Database

Information card for entry 2311240

Preview

Coordinates	2311240.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 5-oxo-4-phenyl-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine- 2-carboxylate
Formula	C12 H12 N2 O4
Calculated formula	C12 H12 N2 O4
SMILES	O1C(=NN(C(=O)C1)c1ccccc1)C(=O)OCC
Title of publication	Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.
Authors of publication	Shubakara, K.; Chandra, ?; Srikantamurthy, N.; Mahendra, M.; Umesha, K. B.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 6
Pages of publication	o661
a	9.3499 ± 0.0007 Å
b	9.3601 ± 0.0008 Å
c	15.2707 ± 0.0015 Å
α	104.007 ± 0.008°
β	99.366 ± 0.007°
γ	107.862 ± 0.007°
Cell volume	1192.9 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1011
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.177
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
245713 (current)	2019-12-25	cif/ Adding structures of 2311240 via cif-deposit CGI script.	2311240.cif