Crystallography Open Database

Information card for entry 7226491

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Structure parameters

Formula	C15 H10 Br N O2 S
Calculated formula	C15 H10 Br N O2 S
SMILES	BrC1=C(NCc2sccc2)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	7.3322 ± 0.0002 Å
b	7.7451 ± 0.0002 Å
c	12.5621 ± 0.0003 Å
α	91.438 ± 0.0006°
β	90.042 ± 0.0007°
γ	96.986 ± 0.0007°
Cell volume	707.86 ± 0.03 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	0.1027
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	2.305
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.	7226491.cif
186279	2016-09-08	cif/ Adding structures of 7226491, 7226492, 7226493, 7226494, 7226495 via cif-deposit CGI script.	7226491.cif