tert-butyl (R)-2-(((4S,8s)-tetrahydro-2H-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-8-yl)methyl)pyrrolidine-1-carboxylate, wB97XD/aug-cc-pvDZ, chloroform
DOI: 10.14469/hpc/940 Metadata
Created: 2016-07-08 19:38
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 | 25MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| 14.mnova | 401KB | chemical/x-mnova | MestreNova dataset |
| 14.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 14.mnova |
| 14.zip | 961KB | application/zip | Bruker dataset |
| 14.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 14.zip |
| chemdraw.cdxml | 16KB | chemical/x-cdxml | Chemdraw representation |
| 14.pdf | 108KB | application/pdf | Acrobat spectrum |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/3742 | tert-butyl (R)-2-((1,3,6,2-dioxazaborocan-2-yl)methyl)pyrrolidine-1-carboxylate alt conformation |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1 |
| inchikey | ZPCAUKGTMNOCBG-LBPRGKRZSA-N |