(2R,4S)-6-benzyl-2,4-bis(2-chlorophenyl)-2H-1λ3,3,5,2λ4,4λ4-trioxadiborinine-2,4-diol
DOI: 10.14469/hpc/1004 Metadata
Created: 2016-07-15 07:04
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | 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 | 16KB | 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/C20H18B2Cl2O5/c23-18-12-6-4-10-16(18)21(25)28-20(14-15-8-2-1-3-9-15)29-22(26,27)17-11-5-7-13-19(17)24/h1-13,25-27H,14H2 |
| inchi | InChI=1S/C14H15B2ClO5.C6H5Cl/c17-13-9-5-4-8-12(13)15(18)21-14(22-16(19)20)10-11-6-2-1-3-7-11;7-6-4-2-1-3-5-6/h1-9,14,18-20H,10H2;1-5H |
| inchi | InChI=1S/C20H36B2Cl2O5/c23-18-12-6-4-10-16(18)21(25)27-20(14-15-8-2-1-3-9-15)28-22(26,29-21)17-11-5-7-13-19(17)24/h15-19,25-26,29H,1-14H2/t16?,17?,18?,19?,21-,22+ |
| inchikey | MTOSYZHZYPXNMY-UHFFFAOYSA-N |
| inchikey | GTABLJPFJGJKSL-UHFFFAOYSA-N |
| inchikey | ZRMXUGFHCGHPSJ-PYNVDFILSA-N |