Crystallography Open Database

Information card for entry 7222975

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Structure parameters

Common name	Hamada_FK113_18_02_15
Chemical name	4u
Formula	C26 H19 Br N4 O5 S
Calculated formula	C26 H19 Br N4 O5 S
SMILES	Brc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3n(n2)c2c(n3)ccc(c2)N(=O)=O)cc1.S(C)(C)=O
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	6.6551 ± 0.0011 Å
b	14.067 ± 0.002 Å
c	14.367 ± 0.002 Å
α	106.52 ± 0.011°
β	100.524 ± 0.012°
γ	98.459 ± 0.011°
Cell volume	1239.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1128
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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.	7222975.cif
169178	2015-10-15	cif/ Adding structures of 7222973, 7222974, 7222975, 7222976 via cif-deposit CGI script.	7222975.cif