Water → 5-Oxo-2,3,4,5-tetrahydro-1-benzothiepine-8-carbonitrile
Reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:12][cH:13]1)[C:6](=[O:11])[CH2:7][CH2:8][CH2:9][S:10]2.[C-:26]#[N:27].[C-:29]#[N:30].[CH3:15][CH2:16][O:17][C:18](=[O:19])[CH3:20].[CH3:21][N:22]([CH3:23])[CH:24]=[O:25].[OH2:14].[Zn+2:28].[cH:31]1[cH:32][cH:33][c:34]([P:35]([Pd:36]([P:37]([c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)([c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[c:50]2[cH:51][cH:52][cH:53][cH:54][cH:55]2)([P:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)([c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)[P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)([c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)[c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[cH:106][cH:107]1>>[c:2]1([C:21]#[N:22])[cH:3][c:4]2[c:5]([cH:12][cH:13]1)[C:6](=[O:11])[CH2:7][CH2:8][CH2:9][S:10]2Participants
8
Sources & evidence
- ORD record
- ord-272412a7b8e5497c96750eccd1f331ce
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaction notes
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