Crystallography Open Database

Information card for entry 7226492

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Structure parameters

Formula	C17 H13 Br N2 O2
Calculated formula	C17 H13 Br N2 O2
SMILES	BrC1=C(NCCc2ncccc2)C(=O)c2ccccc2C1=O
Title of publication	Bromine substituted aminonaphthoquinones: Synthesis, Characterization, DFT and metal ion binding studies†
Authors of publication	Salunke-Gawali, Sunita; Agarwal, Gunjan; Lande, Deepali N.; Chakravarty, Debamitra; Gejji, Shridhar P.; Patil, Amit Shrinivas; Gosavi, Prajkta
Journal of publication	RSC Adv.
Year of publication	2016
a	25.2419 ± 0.0004 Å
b	4.4686 ± 0.0001 Å
c	27.7323 ± 0.0004 Å
α	90°
β	108.09 ± 0.0008°
γ	90°
Cell volume	2973.47 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.651
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
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.	7226492.cif
186279	2016-09-08	cif/ Adding structures of 7226491, 7226492, 7226493, 7226494, 7226495 via cif-deposit CGI script.	7226492.cif