Crystallography Open Database

Information card for entry 7154955

Preview

Coordinates	7154955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N3 O2
Calculated formula	C8 H7 N3 O2
SMILES	O1C(=O)N(N=C1c1cnccc1)C
Title of publication	I2 mediated synthesis of 5-substituted-3-methyl/benzyl-1,3,4-oxadiazol-2(3H)-ones via sequential condensation/oxidative cyclization and rearrangement.
Authors of publication	Patel, Shyam Sunder; Chandna, Nisha; Kumar, Shreemoyee; Jain, Nidhi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	24
Pages of publication	5683 - 5689
a	5.7205 ± 0.0015 Å
b	7.824 ± 0.002 Å
c	9.811 ± 0.003 Å
α	72.891 ± 0.004°
β	85.142 ± 0.004°
γ	74.695 ± 0.004°
Cell volume	404.78 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0745
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
183768 (current)	2016-06-18	cif/ Updating files of 7154955 Original log message: Adding full bibliography for 7154955.cif.	7154955.cif
175453	2016-02-03	cif/ Adding structures of 7154955 via cif-deposit CGI script.	7154955.cif