Crystal structure data for Compound 21. Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium
DOI: 10.14469/hpc/11350 Metadata
Created: 2022-10-09 19:01
Last modified: 2024-06-26 06:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Primary crystal structure data for Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium (21)
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AB2144.cif | 213KB | chemical/x-cif | CIF processed data |
| AB2144.7z | 288MB | application/x-7z-compressed | g7z archive of primary crystal structure data |
| AB2144.tar.gz | 299MB | application/gzip | gzip archive of primary crystal structure data |
| 21.cdxml | 19KB | chemical/x-cdxml | Chemdraw connection table |
| 21.cdxml | 19KB | chemical/x-cdxml | Chemdraw connection table v2 |
| 21.png | 78KB | image/png | Image representation |
| 21.mol | 3KB | chemical/x-mdl-molfile | MDL Molfile |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11349 | Compound 21: Bis(ethanol) bis(4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-olate)calcium |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5517/ccdc.csd.cc2d6rcr | CSD Entry: VIPBIJ |
| isReferencedBy | 10.5517/ccdc.csd.cc2d6rcr | CSD Entry: VIPBIJ |
Subject Keywords
| Keyword | Value |
|---|---|
| IFD.XRAY | Crystal structure |
| inchi | InChI=1S/2C18H16N2O3.2C2H6O.Ca/c2*1-23-15-9-7-13(8-10-15)12-20-18(22)16(11-19-20)17(21)14-5-3-2-4-6-14;2*1-2-3;/h2*2-11,22H,12H2,1H3;2*3H,2H2,1H3;/q;;;;+2/p-2 |
| inchi | [H]O(CC)[Ca]12(OC3=C(C(C4=CC=CC=C4)=O1)C=NN3CC5=CC=C(OC)C=C5)(OC6=C(C(C7=CC=CC=C7)=O2)C=NN6CC8=CC=C(OC)C=C8)O([H])CC |
| inchikey | OZEYXLXJQKVGCZ-UHFFFAOYSA-L |