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Table 6 Selected subsets of reactions

From: MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products

Structural

React

Absolute abundance b

S-catalyst products

R-catalyst products

Patternsa

Family

OD

OD

MC

 < eeS(%) > qobs

 < eeR(%) > qobs

Sub

Nuc

Cat

(Subset)

nreacc

npairs

nmcpairs

S

R

R

S

a

a

a

aaa

120

37570

605

− 43.2

76.1

43.2

− 76.1

a

f

a

afa

42

13943

211

− 71.0

76.0

71.0

− 76.0

h

a

a

haa

38

12616

190

ND

78.1

ND

− 78.1

c

a

b

cab

29

9628

145

− 17.0

69.8

17.0

− 69.8

a

f

b

afb

19

6307

95

− 53.0

87.4

53.0

− 87.4

a

c

b

acb

17

5644

85

ND

50.4

ND

− 50.4

c

a

a

caa

14

4648

70

− 15.5

27.7

15.5

− 27.7

e

a

b

eab

8

2656

40

ND

79.9

ND

− 79.9

a

a

b

aab

4

1328

20

− 21.0

ND

21.0

ND

d

a

b

dab

3

995

15

ND

85.7

ND

− 85.7

  1. aSub Substrate, Nuc Nucleophile, Cat Catalyst, patterns a, b, c, aaa, etc. are the different families of reactants/reactions, see the text, ND no data
  2. bOD Original Data, MC Monte Carlo, ODMC OD + MC enriched dataset. nreacc Number of reactions present in our dataset. npairs Number of pairs of reactions present in our dataset, nmcpairs Number of pairs of reactions present in our dataset in MC experiments