Chloride → 5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole

HRID 290256Notes

Reaction equation

HRID 290256 reaction equation
[Al+3:2].[Al+3:6].[C:32]([CH:33]([CH:34]([C:35]([O-:36])=[O:37])[OH:38])[OH:39])([O-:40])=[O:41].[Cl-:1].[Cl-:3].[Cl-:4].[Cl:11][c:12]1[cH:13][cH:14][c:15]2[c:16]([cH:31]1)[CH:17]1[CH:18]([C:19](=[O:23])[N:20]([CH3:22])[CH2:21]1)[c:24]1[c:25]([cH:27][cH:28][cH:29][cH:30]1)[O:26]2.[H-:10].[H-:5].[H-:8].[H-:9].[Li+:7].[Na+:42].[Na+:43].[O:44]1[CH2:45][CH2:46][CH2:47][CH2:48]1>>[Cl:11][c:12]1[cH:13][cH:14][c:15]2[c:16]([cH:31]1)[CH:17]1[CH:18]([CH2:19][N:20]([CH3:22])[CH2:21]1)[c:24]1[c:25]([cH:27][cH:28][cH:29][cH:30]1)[O:26]2

Participants

9

Reactant 8

HCID 312Chloride3×HCID 923Sodium ion2×HCID 8028TetrahydrofuranHCID 28486Lithium ionHCID 104727Aluminum Cation2×HCID 166653Hydride4×HCID 38061142,3-DihydroxybutanedioateHCID 668257565-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

Product 1

HCID 99039705-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole

Sources & evidence

ORD record
ord-c5ea75d1ee9248129fdf249db869c834
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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