(Last updated February 2026)
Figure . The molecular diagram of Morpholin-4-ium (4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)azanide.
| REFCODE | ZEGWAN |
|---|---|
| Formula | C4 H10 N1 O1 + . C10 H10 N3 O3 S1 - |
| Common Name | Blind Test XXXIIII |
| IUPAC Systematic Name | Morpholin-4-ium (4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)azanide |
| Other Names | |
| CSD Refcodes | ZEGWAN, ZEGWAN01 |
| Search Identifier | A |
| Scientist | Rui Guo |
| Date | September 2021 |
| Publication | Hunnisett LM, et al, Acta Cryst B, 2024, 80(6), 517-547 DOI: Open paper (10.1107/S2052520624007492) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | CrystalPredictor (2.4.3.2), CrystalOptimizer (2.4.8), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXIII\\CrystOpt1\\ |
| Potential Description | CrystalOptimizer PBE1PBE/6-31+G(d,p) intramolecular + GDMA2.2(PCM,E=11(PBE1PBE/6-31+G(d,p))) DMA + FIT + Scheraga SO2 parameters |
| Intramolecular Description | PCM11(PBE1PBE/6-31+G(d,p)) |
| Search Identifier | B |
| Scientist | Louise Price, Rui Guo |
| Date | June 2022 |
| Publication | Hunnisett LM, et al, Acta Cryst B, 2024, 80(6), 548-574 DOI: Open paper (10.1107/S2052520624008679) |
| Energy model | 1 |
| Study_ID | 11 |
| Programs | CCDC supplied structures, CrystalOptimizer (2.4.8), DMACRYS (2.3.1.1) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2020-2022\\XXXIII\\CrystOpt2\\ |
| Potential Description | CrystalOptimizer PBE1PBE/6-31+G(d,p) intramolecular + GDMA2.2(PCM,E=11(PBE1PBE/6-31+G(d,p))) DMA + FIT + Scheraga SO2 parameters |
| Intramolecular Description | PCM11(PBE1PBE/6-31+G(d,p)) |
Figure . Crystal energy landscape of Morpholin-4-ium (4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)azanide from previous work. Left: Energy Model A1. Right: Energy Model B1.
Table . Crystallographic information for CSD entries for Morpholin-4-ium (4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)azanide. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ZEGWAN | C2/c | 1 | 24.9972 | 10.5875 | 12.9323 | 90 | 104.502 | 90 | 1.365 | I |
| ZEGWAN01 | Pna21 | 1 | 11.7407 | 12.4207 | 11.3775 | 90 | 90 | 90 | 1.363 | II |
Table . Experimental information for CSD entries for Morpholin-4-ium (4-aminophenyl)sulfonyl-(5-methylisoxazol-3-yl)azanide.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ZEGWAN | C2/c | 3.58 | 296 | 2022 | Private communication; also 10.1107/S2052520624007492 |
| ZEGWAN01 | Pna21 | 2.32 | 297 | 2022 | Private communication; also 10.1107/S2052520624007492 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.