1,416 Works
MR-180 chloroform, conformation 1; lowest systematic MM
Henry Rzepa
Gaussian Calculation
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
1H NMR and 13C NMR dataset, Compound 12
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
1H NMR and 13C NMR dataset. Compound 13
((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
1H NMR, 13C NMR and 2D NMR's dataset. Compound 15
((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
1H NMR, 13C NMR and 2D NMR's dataset. Compound 26
(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
1H NMR and 13C NMR dataset. Compound 27
(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
1H NMR, 13C NMR and 2D NMR's dataset. Compound 29
Ethane test
Matthew Harvey
Gaussian Calculation
Search for Cl(-) interactions with aryl rings and Aryl C-H bonds.
Henry Rzepa
Search query for use with Conquest and the CSD.
poiar precursor TS
Henry Rzepa
Gaussian Calculation
poiar precursor, triflate reactant
Henry Rzepa
Gaussian Calculation
Cyclopentanone, Formed, C2 symmetry, NBO analysis
Henry Rzepa
Gaussian Calculation
Cyclopentanone, unformed, no symmetry, NBO analysis
Henry Rzepa
Gaussian Calculation
poiar precursor, triflate product
Henry Rzepa
Gaussian Calculation
Cyclopentanone, unformed amine-imine, +0.7 kcal/mol.
Henry Rzepa
Gaussian calculation (B3LYP+GDBJ/Def2-TZVPP/SCRF=ethanol) of total free energy ÎG298 = -845.698752, relative free energy +0.7 kcal/mol
MR-186 chloroform, conformation 1
Henry Rzepa
Gaussian Calculation
ENE_eReactant_2 (opt freq)
Bethan Coulson
Gaussian Calculation
ENE_e2ndTS_1 (opt ts freq)
Bethan Coulson
Gaussian Calculation
The challenges in curating research data: one case study.
Henry Rzepa
A search query for the bicarbonate anion.
VITGIP (doubly pi complexed CO2) wfn
Henry Rzepa
Gaussian Calculation
MR-180 chloroform, conformation 2; lowest systematic MM
Henry Rzepa
Gaussian Calculation
test 2
Matthew Harvey
test 2
ctapic 2
Matthew Harvey
cat-if
cat pic 1
Matthew Harvey
cat-if 1
Affiliations
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Imperial College London1,416
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Cardiff University8
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University of Cambridge2
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Natural History Museum2
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Duke University1
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University of Glasgow1
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Royal Society for the Protection of Birds1
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The University of Texas at Arlington1
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University of Iceland1
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King Abdullah University of Science and Technology1