Crystallography Open Database

Information card for entry 2023323

2023322 << 2023323 >> 2023324

Preview

Coordinates	2023323.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{4-[(<i>E</i>)-(4-Acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone
Formula	C19 H13 Br N2 O3 S
Calculated formula	C19 H13 Br N2 O3 S
Title of publication	Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a compound with bromine...oxygen-type contacts
Authors of publication	Santhosh Kumar, S.; Srinivasa, H.T; Harish Kumar, M.; Devarajegowda, H. C.; Palakshamurthy, B. S.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	12
a	10.5425 ± 0.0013 Å
b	3.8532 ± 0.0005 Å
c	42.419 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1723.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.234
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296086 (current)	2024-11-23	cif/ Adding structures of 2023323 via cif-deposit CGI script.	2023323.cif