Supporting Information
Tables S1 to S4 (ladder patterns and generating sequences for determining the total number of unique 3- and 4-partitions of monocyclic rings); simple algorithms for enumerating the sets of unique 3- and 4-partitions of monocyclic rings; Schemes S1 to S3 showing [4 + 1 + 1], [3 + 2 + 1], and [2 + 2 + 2] coupling strategies to synthesize cyclohexanone; Figure S1 to S7 showing nucleophilic-electrophilic centre labels on 3-partition fragment possibilities for cyclohexanone, 2- and 3-partition fragment possibilities for piperidine, 2- and 3- partition fragment possibilities for cyclopentanone, and 2- and 3-partition fragment possibilities for pyrrolidine; Schemes S4 and S5 showing new [3 + 2 + 1] and [4 + 1 + 1] strategies to synthesize the Biginelli adduct; Schemes S6 to S32 showing superposition of 3-partition templates for various heterocycles.
| Supporting Information File 1: Application of integer partitioning algorithm to monocyclic rings. | ||
| Format: PDF | Size: 583.3 KB | Download |
| Supporting Information File 2: Excel file of an MCR database of literature routes to various heterocycles. | ||
| Format: XLS | Size: 14.6 MB | Download |
| Supporting Information File 3: Excel file of statistics AE(min) and probability of intrinsic greenness for heterocyclic MCRs. | ||
| Format: XLS | Size: 236.0 KB | Download |
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