Crystal data for Compound 25. Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer
DOI: 10.14469/hpc/11361 Metadata
Created: 2022-10-10 10:07
Last modified: 2024-06-25 09:17
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Primary crystal data for Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer (25)
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AB2141.cif | 443KB | chemical/x-cif | CIF processed data |
| AB2141.7z | 502MB | application/x-7z-compressed | 7zip archive of primary crystal structure data |
| AB2141.tar.gz | 517MB | application/gzip | gzip archive of primary crystal structure data |
| 25.cdxml | 29KB | chemical/x-cdxml | Chemdraw connection table |
| 25.png | 52KB | image/png | Image representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11360 | Compound 25: Tris((4-benzoyl-1-(4-methoxybenzyl)-1H-pyrazol-5-yl)oxy)scandium ethanol dimer |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5517/ccdc.csd.cc2d6rft | CSD Entry: VIPBUV |
| isReferencedBy | 10.5517/ccdc.csd.cc2d6rft | CSD Entry: VIPBUV |
Subject Keywords
| Keyword | Value |
|---|---|
| IFD.XRAY | Crystal structure |
| inchi | InChI=1S/4C18H16N2O3.2C2H5O.2Sc/c4*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;;/h4*2-11,22H,12H2,1H3;2*2H2,1H3;;/q;;;;;;2*+2/p-4 |
| inchikey | BGSWXYXFMGAYJB-UHFFFAOYSA-J |
| SMILES | CCO1[Sc]23(OC4=C(C(C5=CC=CC=C5)=O2)C=NN4CC6=CC=C(OC)C=C6)(O(CC)[Sc]7(O=C8C9=CC=CC=C9)(OC%10=C8C=NN%10CC%11=CC=C(OC)C=C%11)1OC%12=C(C=NN%12CC%13=CC=C(OC)C=C%13)C(C%14=CC=CC=C%14)=O7)O=C(C%15=CC=CC=C%15)C(C=N%16)=C(O3)N%16CC%17=CC=C(OC)C=C%17 |