IR Data for Compound 20.

DOI: 10.14469/hpc/11521 Metadata

Created: 2022-10-25 08:22

Last modified: 2024-05-28 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

IR data for (Aqua)(ethanol) bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate)calcium (20)

Files

FilenameSizeTypeDescription
TM-VI-107solid_2021-10-06T16-12-26.pdf 63KB application/pdf IR spectrum as PDF
20.png 80KB image/png Image structure representation
20.cdxml 16KB chemical/x-cdxml Chemdraw connection table
20.mol 4KB chemical/x-mdl-molfile MDL Molfile
20.cdxml 16KB chemical/x-cdxml Chemdraw connection table v2
20.png 56KB image/png Image structure representation v2
20.mol 2KB chemical/x-mdl-molfile MDL Molfile v2

Member of collection / collaboration

DOIDescription
10.14469/hpc/11347 Compound 20: bis(4-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-5-olate) calcium

Subject Keywords

KeywordValue
IFD.IR IR Spectrum
inchi InChI=1S/2C12H12N2O3.C2H6O.Ca.H2O/c2*1-2-17-12(16)10-8-13-14(11(10)15)9-6-4-3-5-7-9;1-2-3;;/h2*3-8,15H,2H2,1H3;3H,2H2,1H3;;1H2/q;;;+2;/p-2
inchikey DGBUVMMIXUCKAS-UHFFFAOYSA-L
SMILES [OH2][Ca]12(OC3=C(C(OCC)=O1)C=NN3C4=CC=CC=C4)(OC5=C(C(OCC)=O2)C=NN5C6=CC=CC=C6)O([H])CC.[(20)]

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