Crystallography Open Database

Information card for entry 7156001

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Structure parameters

Chemical name	2-((3-(4-nitrophenyl)-1-tosyl-1H-pyrazol-4-yl)methyl)benzonitrile
Formula	C24 H18 N4 O4 S
Calculated formula	C24 H18 N4 O4 S
SMILES	S(=O)(=O)(n1nc(c(c1)Cc1ccccc1C#N)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C
Title of publication	Pyrazole synthesis via a cascade Sonogashira coupling/cyclization of N-propargyl sulfonylhydrazones.
Authors of publication	Yang, Ying; Hu, Zi-Lin; Li, Ren-Hao; Chen, Yi-Hui; Zhan, Zhuang-Ping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	2
Pages of publication	197 - 201
a	7.966 ± 0.002 Å
b	9.708 ± 0.003 Å
c	13.669 ± 0.004 Å
α	90°
β	98.158 ± 0.005°
γ	90°
Cell volume	1046.4 ± 0.5 Å³
Cell temperature	203 K
Ambient diffraction temperature	203 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156001.cif
230714	2019-11-17	cif/ Updating files of 7156001 Original log message: Adding full bibliography for 7156001.cif.	7156001.cif
203812	2017-11-30	cif/ Adding structures of 7156001 via cif-deposit CGI script.	7156001.cif