Dataset

X-ray diffraction (XRD)

dataset for X-ray diffraction (XRD)

Chemical Information

molecular Image
InChI InChI=1S/C21H24N4O4/c1-21(2,3)18-15(22-11-23-18)10-17-20(27)24-16(19(26)25-17)8-12-6-13(28-4)9-14(7-12)29-5/h6-11H,1-5H3,(H,22,23)(H,24,27)(H,25,26)/b16-8-,17-10-
SMILES COc1cc(cc(c1)OC)/C=c/1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)/[nH]c1=O
InChI Key OTVHUVBFCLOWCA-KPJFGDCZSA-N
Molecular Formula C21H24N4O4
Exact Mass 396.440 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OTVHUVBFCLOWCA-KPJFGDCZSA-N/CHMO0000156
License URL
Source https://www.chemotion-repository.net/inchikey/OTVHUVBFCLOWCA-KPJFGDCZSA-N/CHMO0000156
Version
Author Martin Nieger
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-09-19
Related Molecule
  • (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3,5-dimethoxyphenyl)methylidene]piperazine-2,5-dione
    • Field Value
    Measurement Technique X-ray diffraction
    Measurement Variables
    Data-Source Molecule ID Data-Source
    QESKEI CCDC
    ZINC000102972923 ZINC
    56955159 PubChem
    CHEMBL2024536 ChEMBL
    135667416 PubChem: Thomson Pharma
    SCHEMBL79262 SureChEMBL
    The data in this table is sourced from UniChem at EBI.