5-hydroxy-8,8-dimethyl-5,8-dihydro-7H-5λ4,9λ4-dibenzo[c,e][1,3,2]oxazaborolo[3,2-a][1,2]azaborepin-7-one
DOI: 10.14469/hpc/938 Metadata
Created: 2016-07-08 19:05
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 13KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H16BNO3/c1-17(2)16(20)22-18(21)15-10-6-5-9-14(15)13-8-4-3-7-12(13)11-19(17)18/h3-11,21H,1-2H3 |
| inchi | InChI=1S/C17H28BNO3/c1-17(2)16(20)22-18(21)15-10-6-5-9-14(15)13-8-4-3-7-12(13)11-19(17)18/h11-15,21H,3-10H2,1-2H3/t12?,13?,14?,15?,18-/m0/s1 |
| inchikey | NGHJXHTYSUYVHT-UHFFFAOYSA-N |
| inchikey | SOJKOXSEBSVOPS-AYAINPOCSA-N |