Crystallography Open Database

Information card for entry 2244021

Preview

Coordinates	2244021.cif
Structure factors	2244021.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Acetyl-3-amino-6-methyl-<i>N</i>-phenyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2-carboxamide
Formula	C25 H21 N3 O2 S
Calculated formula	C25 H21 N3 O2 S
SMILES	s1c2nc(c(c(c2c(N)c1C(=O)Nc1ccccc1)/C=C/c1ccccc1)C(=O)C)C
Title of publication	Crystal structure and Hirshfeld surface analysis of 5-acetyl-3-amino-6-methyl-<i>N</i>-phenyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2-carboxamide
Authors of publication	Mohamed, Shaaban K.; Bakhite, Etify A.; Çelikesir, Sevim Türktekin; Abdu-Allah, Hajjaj H. M.; Akkurt, Mehmet; Ibrahim, Omaima F.; Mague, Joel T.; Al-Waleedy, Safiyyah A. H.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	2
Pages of publication	225 - 230
a	18.2782 ± 0.0005 Å
b	19.1455 ± 0.0006 Å
c	24.6978 ± 0.0007 Å
α	90°
β	96.323 ± 0.001°
γ	90°
Cell volume	8590.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272343 (current)	2022-01-29	cif/ hkl/ Adding structures of 2244021 via cif-deposit CGI script.	2244021.cif 2244021.hkl