title: A synchrotron radiation study of the one-dimensional complex of sodium with (1S)-N-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol, a member of the 'immucillin' family.
abstract: The sodium salt of [immucillin-A-CO(2)H](-) (Imm-A), namely catena-poly[[[triaquadisodium(I)](mu-aqua)[mu-(1S)-N-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol][triaquadisodium(I)][mu-(1S)-N-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol]] tetrahydrate], {[Na(2)(C(12)H(13)N(4)O(6))(2)(H(2)O)(7)] x 4 H(2)O}(n), (I), forms a polymeric chain via Na(+)-O interactions involving the carboxylate and keto O atoms of two independent Imm-A molecules. Extensive N,O-H...O hydrogen bonding utilizing all water H atoms, including four waters of crystallization, provides crystal packing. The structural definition of this novel compound was made possible through the use of synchrotron radiation utilizing a minute fragment (volume approximately 2.4 x 10(-5) mm(-3)) on a beamline optimized for protein data collection. A summary of intra-ring conformations for immucillin structures indicates considerable flexibility while retaining similar intra-ring orientations.
authors.affiliation: Industrial Research Limited, PO Box 31-310, Lower Hutt, New Zealand. g.gainsford@irl.cri.nz
authors.forename: Graeme J
authors.initials: GJ
authors.lastname: Gainsford
authors.forename: Richard H
authors.initials: RH
authors.lastname: Furneaux
authors.forename: Peter C
authors.initials: PC
authors.lastname: Tyler
authors.forename: Anthony
authors.initials: A
authors.lastname: Sauve
authors.forename: Vern L
authors.initials: VL
authors.lastname: Shramm
mesh_terms: D000225:Adenine / Q000031:analogs & derivatives* / Q000737:chemistry; D000241:Adenosine / Q000031:analogs & derivatives; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*; D011759:Pyrrolidines / Q000737:chemistry*; D011827:Radiation; D012255:Ribitol / Q000031:analogs & derivatives* / Q000737:chemistry; D012964:Sodium / Q000737:chemistry*; D013237:Stereoisomerism; D017356:Synchrotrons
chemical_list: C548556:(1S)-N-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol; D011108:Polymers; D011759:Pyrrolidines; D012255:Ribitol; D012964:Sodium; D000225:Adenine; D000241:Adenosine; C517546:galidesivir