Crystal and Molecular Structure of N—Phenyl 1—Methoxycarbonylmethyl—3—benzyl—1,2,3,4—tetrahydro—4—oxo—1,3,2—benzodiazaphosphorin—2—thiocarboxamide 2—Oxide

1 INTRODUCTIONOrganophosphorus compounds are ubiquitous in nature and they have broad applications in the fields of agriculture and medicine. During the past two decades, (-ketophosphonates and their derivatives containing sulfur have attracted considerable attention because these compounds are endowed with special physical, chemical and pharmacological properties due to the proximity of the carbonyl and the phosphoryl groups1～8]. In the study on new pharmacenticals and agrochemicals, th…

Crystal and Molecular Structure of N-Phenyl 1-Methoxycarbonylmethyl-3-benzyl-1,2,3,4-tetrahydro-4-oxo-1,3,2-benzodiazaphosphorin-2-thiocarboxamide 2-Oxide

The crystal structure of the title compound N-phenyl 1-methoxycarbonyl methy-3-benzyl-1,2,3,4-tetrahydro-4-oxo-1,3,2-benzodiazaphosphorin-2-thiocarboxamide 2-oxide, C24H_22N3O4PS (Mr = 479.50), was determined by single-crystal X-ray diffraction at 299(1 K. It crystallizes in the triclinic system, space group P with a = 10.555(2), b = 11.733(2), c = 12.191(2) ?, ( = 60.50(3),β= 62.10(3), ( = 75.09(3)(, V = 1161(1) ?3, Z = 2, Dx =1.372 g·cm－3, ( = 0.71073 ?, ( = 0.2351 mm－1 and F(000) = 500. The structure was solved by direct methods. The final R factor is 0.046 and Rw is 0.061 for 3246 observed reflections with I ≥3((I). The results presented herein indicate that in the phosphorus-containing bicyclic moiety, atoms C(21), C(22), C(23), C(24), C(25), C(26), C(27), N(3) and N(2) are nearly coplanar. Moreover, the proximate thiocarbonyl and phosphoryl groups are nearly coplanar, and the P=O bond is trans-parallel to the C=S bond. Molecular packing in unit cell reveals that the two adjacent molecules are symmetrically linked to each other in dimers by two hydrogen bonds which connected the nitrogen atom of one molecule to the phosphoryl oxygen atom of the other forming a ten-membered ring.