Gulbis J M, MacKay M F, Holan G, Marcuccio S M
Department of Chemistry, La Trobe University, Bundoora, Victoria, Australia.
Acta Crystallogr C. 1993 Jun 15;49 ( Pt 6):1095-7. doi: 10.1107/s0108270193002094.
N4-Benzoyl-2',3'-dideoxycytidine, C16H17-N3O4.2H2O, M(r) = 351.4, monoclinic, P2(1), a = 4.691 (1), b = 14.448 (2), c = 12.924 (3) A, beta = 97.63 (1) degree, V = 868.2 (1) A3, Dm(flotation) = 1.34 (1), Dx = 1.344 Mg m-3, Z = 2, F(000) = 372, lambda = 1.5418 A, mu(Cu K alpha) = 0.65 mm-1, T = 292 (1) K, final R = 0.038 for 1437 observed data. The glycosidic torsion angle C(6)--N(1)--C(1')--O(4') is 20.6 (5) degrees and the pucker of the furanose ring is C(3') endo. Free rotation about the exocyclic C(4')--C(5') bond allows the hydroxymethyl substituent to adopt two orientations, trans and gauche, the latter resulting in a short contact, H(6)...O(5") of 2.21 (4) A, indicative of a relatively strong C--H...O intramolecular hydrogen-bonding interaction.
N4-苯甲酰基-2',3'-二脱氧胞苷，C16H17-N3O4·2H2O，M(r)=351.4，单斜晶系，P2(1)，a = 4.691(1)，b = 14.448(2)，c = 12.924(3) Å，β = 97.63(1)°，V = 868.2(1) Å3，Dm(浮选)=1.34(1)，Dx = 1.344 Mg m-3，Z = 2，F(000)=372，λ = 1.5418 Å，μ(Cu Kα)=0.65 mm-1，T = 292(1) K，对1437个观测数据的最终R = 0.038。糖苷扭转角C(6)--N(1)--C(1')--O(4')为20.6(5)°，呋喃糖环的构象为C(3')内型。环外C(4')--C(5')键的自由旋转使羟甲基取代基呈现反式和顺式两种取向，后者导致短接触，H(6)...O(5")为2.21(4) Å，表明存在相对较强的C--H...O分子内氢键相互作用。
