Crystal structure of 4-iodo-2,6-di(morpholinomethyl)phenol, C16H23IN2O3

Atom Site X y ζ l/iso Source of material: Material prepared from phenol by initially reacting with тофЬоЦпе and formaldehyde (see ref. 1) and then H(l) 4« 0.5537 0.1323 0.2939 0.0923 iodination (see ref. 2); mp 381 К 382 К. H(4) 4e 0.1086 0.0537 0.3051 0.0522 A significant intramolecular H-bond exists between Ol-H and H(6) 4e 0.3186 -0.1176 0.1243 0.0483 N9 with d(01-H) 0.88 Â, d(H N9) 1.97 Â, d(01-N9) 2.753(5) Â and 01-H N9 147°. This has the result that N9 of H(8a) H(8b) H(lOa) 4e 4e 4e 0.5261 0.5791 0.7657 -0.0765 -0.0747 0.0119 0.1300 0.2360 0.1924 0.0464 0.0464 0.0477 the тофЬоНпе ring is directed to the aromatic ring in order to H(lOb) 4e 0.7126 0.0000 0.0867 0.0477 facilitate the Η···Ν interaction; i.e. C2/C7/C8/N9 is ̂ 9.7(6)° and H(lla) 4e 0.8644 0.1467 0.0973 0.0656 C2/C3/C15/N16 is -134.7(5)°. The morpholine rings each adopt the chair conformation. H(llb) H(13a) H(13b) 4e 4e 4e 0.7964 0.6222 0.5682 0.2218 0.3241 0.3186 0.1720 0.1280 0.0223 0.0656 0.0602 0.0602