Crystallography Open Database

Information card for entry 2312398

Preview

Coordinates	2312398.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-({5-[(Naphthalen-1-yl)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)-1-(4-nitrophenyl)ethanone
Formula	C27 H20 N4 O3 S
Calculated formula	C27 H20 N4 O3 S
SMILES	n1nc(n(c1Cc1c2ccccc2ccc1)c1ccccc1)SCC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of 2-({5-[(naphthalen-1-yl)meth-yl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfan-yl)-1-(4-nitro-phen-yl)ethanone.
Authors of publication	Le, Trong Duc; Nguyen, Tien Cong; Hoang, Thi Kim Dung; Huynh, Minh Khoi; Phan, Quang Thang; Van Meervelt, Luc
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 2
Pages of publication	218 - 222
a	18.1825 ± 0.0008 Å
b	5.6191 ± 0.0003 Å
c	23.0548 ± 0.0012 Å
α	90°
β	94.76 ± 0.004°
γ	90°
Cell volume	2347.4 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1096
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
290311 (current)	2024-03-05	cif/ Adding structures of 2312398 via cif-deposit CGI script.	2312398.cif