Crystallography Open Database

Information card for entry 7222976

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Structure parameters

Common name	Hamada_FK130C_23_03_15
Chemical name	4g
Formula	C25 H16 N4 O5
Calculated formula	C25 H16 N4 O5
SMILES	O(c1ccc(cc1)C(=O)c1cc(c2nc3c(n2n1)cc(N(=O)=O)cc3)C(=O)c1ccccc1)C
Title of publication	Microwave-Assisted Synthesis in Water: First one-pot Synthesis of A novel Class of Polysubstituted Benzo[4,5]imidazo[1,2-b]pyridazines via Intramolecular SNAr
Authors of publication	Behbehani, Haider; Ibrahim, Hamada Mohamed
Journal of publication	RSC Adv.
Year of publication	2015
a	14.2274 ± 0.0004 Å
b	7.0898 ± 0.0002 Å
c	21.0075 ± 0.0006 Å
α	90°
β	97.677 ± 0.002°
γ	90°
Cell volume	2100.02 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222976.cif
169178	2015-10-15	cif/ Adding structures of 7222973, 7222974, 7222975, 7222976 via cif-deposit CGI script.	7222976.cif