Crystallography Open Database

Information card for entry 4028068

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Structure parameters

Formula	C28 H30 N4 O8
Calculated formula	C28 H30 N4 O8
SMILES	C1c2c(/C(=N/NC(=O)c3cc(c(c(c3)OC)OC)OC)N1NC(=O)c1cc(c(c(c1)OC)OC)OC)cccc2
Title of publication	Unexpected Formation of N-(1-(2-Aryl-hydrazono)isoindolin-2-yl)benzamides and Their Conversion into 1,2-(Bis-1,3,4-oxadiazol-2-yl)benzenes
Authors of publication	Codruţa C. Paraschivescu; Mihaela Matache; Cristian Dobrotă; Alina Nicolescu; Cătălin Maxim; Călin Deleanu; Ileana C. Fărcăşanu; Niculina D. Hădade
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2670 - 2679
a	10.2036 ± 0.0018 Å
b	14.265 ± 0.0015 Å
c	18.965 ± 0.003 Å
α	90°
β	97.125 ± 0.011°
γ	90°
Cell volume	2739.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1374
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.5608 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028068.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028068.cif
94119	2014-01-21	cif/ Adding structures of 4028068 via cif-deposit CGI script.	4028068.cif