1,416 Works

MR-180 chloroform, conformation 1; lowest systematic MM

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2553 Cite

4-((1S,2S)-2-((S)-4-Ethyl-5,5-dimethyl-2-oxooxazolidine-3-carbonyl)-1-hydroxybut-3-en-1-yl)phenyl 4-methylbenzenesulfonate

Hossay Abas
Results published via Imperial College London
1H NMR and 13C NMR dataset, Compound 12
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2020 Cite

4-((1S,2S)-1-((tert-Butyldimethylsilyl)oxy)-2-((S)-4-isopropyl-5,5-dimethyl-2-oxooxazolidine-3-carbonyl)but-3-en-1-yl)phenyl 4-methylbenzenesulfonate

Hossay Abas
Results published via Imperial College London
1H NMR and 13C NMR dataset. Compound 13
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2021 Cite

((3S,4S,E)-4-((tert-Butyldimethylsilyl)oxy)-3-((S)-4-isopropyl-5,5-dimethyl-2-oxooxazolidine-3-carbonyl)but-1-ene-1,4-diyl)bis(4,1-phenylene) bis(4-methylbenzenesulfonate)

Hossay Abas
Results published via Imperial College London
1H NMR, 13C NMR and 2D NMR's dataset. Compound 15
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2022 Cite

((2S,3S,3aS,4S,9bR)-3-(2-Methoxy-4-(methoxymethoxy)benzoyl)-7-(para-toluenesulfonyloxy)-2,3,3a,9b-tetrahydro-4H-furo[3,2-c]chromene-2,4-diyl)bis(4,1-phenylene) bis(4-methylbenzenesulfonate)

Hossay Abas
Results published via Imperial College London
1H NMR, 13C NMR and 2D NMR's dataset. Compound 26
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2030 Cite

(2,4-Dimethoxyphenyl)((2S,3S,3aS,4S,9bR)-7-hydroxy-2,4-bis(4-hydroxyphenyl)-2,3,3a,9b-tetrahydro-4H-furo[3,2-c]chromen-3-yl)methanone

Hossay Abas
Results published via Imperial College London
1H NMR and 13C NMR dataset. Compound 27
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2031 Cite

(2,4-Dimethoxyphenyl)((2S,3S,3aS,4S,9bR)-7-methoxy-2,4-bis(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-4H-furo[3,2-c]chromen-3-yl)methanone

Hossay Abas
Results published via Imperial College London
1H NMR, 13C NMR and 2D NMR's dataset. Compound 29
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2033 Cite

Ethane test

Matthew Harvey
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2046 Cite

Search for Cl(-) interactions with aryl rings and Aryl C-H bonds.

Henry Rzepa
Results published via Imperial College London
Search query for use with Conquest and the CSD.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2052 Cite

poiar precursor TS

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2058 Cite

poiar precursor, triflate reactant

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2066 Cite

Cyclopentanone, Formed, C2 symmetry, NBO analysis

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2070 Cite

Cyclopentanone, unformed, no symmetry, NBO analysis

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2073 Cite

poiar precursor, triflate product

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2082 Cite

Cyclopentanone, unformed amine-imine, +0.7 kcal/mol.

Henry Rzepa
Results published via Imperial College London
Gaussian calculation (B3LYP+GDBJ/Def2-TZVPP/SCRF=ethanol) of total free energy ÎG298 = -845.698752, relative free energy +0.7 kcal/mol
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2083 Cite

MR-186 chloroform, conformation 1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2525 Cite

ENE_eReactant_2 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2534 Cite

ENE_e2ndTS_1 (opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2535 Cite

The challenges in curating research data: one case study.

Henry Rzepa
Results published via Imperial College London
A search query for the bicarbonate anion.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2537 Cite

VITGIP (doubly pi complexed CO2) wfn

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2538 Cite

MR-180 chloroform, conformation 2; lowest systematic MM

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2571 Cite

test 2

Matthew Harvey
Results published via Imperial College London
test 2
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2560 Cite

CH⋠⋠⋠π Interactions between methyl and carbonyl groups in proteins: a small molecule check.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2595 Cite

ctapic 2

Matthew Harvey
Results published via Imperial College London
cat-if
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2614 Cite

cat pic 1

Matthew Harvey
Results published via Imperial College London
cat-if 1
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2617 Cite

Registration Year

  • 2017
    1,416

Resource Types

  • Dataset
    1,416

Affiliations

  • Imperial College London
    1,416
  • Cardiff University
    8
  • University of Cambridge
    2
  • Natural History Museum
    2
  • Duke University
    1
  • University of Glasgow
    1
  • Royal Society for the Protection of Birds
    1
  • The University of Texas at Arlington
    1
  • University of Iceland
    1
  • King Abdullah University of Science and Technology
    1

About DataCite

Services

Resources

Community