3-[(3-Ethyl-1-methyl-4-nitro-1 H-pyrazol-5-yl)carbonyl]-1 H- benzimidazole

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2006/07-00

Article (via DOI): 10.1107/S1600536806023373
Compound Class:organic
Date Recorded:2006-05-09

Contact Author: Dr. Chengxia Tan
e-mail: tanchengxia@zjut.edu.cn

Data collection parameters
Chemical formula sum C 14H 13N 5O 3
Chemical formula moiety C 14H 13N 5O 3
Crystal system monoclinic
Space group H-M P 21/n
Space group Hall -P 2yn
Data collection temperature 298.0

Refinement results
R Factor (Obs) 0.041
R Factor (All)
Weighted R Factor (Obs)
Weighted R Factor (All) 0.1356

Available Resources

Crystal Components
Moieties

Result files
Raw CML
Complete CML
CIF ( cached / original)

Validation
CheckCIF

Images
Ellipsoid

Show no. of unit cells along axis:

a:


b:


c:


Enter Jmol script:

InChI:

InChI=1/C14H13N5O3/c1- 3- 9- 12(19(21)22)13(17(2)16- 9)14(20)18- 8- 15- 10- 6- 4- 5- 7- 11(10)18/h4- 8H,3H2,1- 2H3

SMILES:

[H]C2=NC1=C([H]) C([H]) =C([H]) C([H]) =C1N2C(=O) C3=C(C(=NN3C([H]) ([H]) [H]) C([H]) ([H]) C([H]) ([H]) [H]) [N+](=O) [O-]