#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005489.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2005489 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2563 _journal_page_last 2566 _publ_section_title ; [3.1.0]-Fused 2',3'-Modified \b-D-Pyrazolo[3,4-d]pyrimidine Nucleoside ; _chemical_formula_sum 'C13 H16 N4 O4 S2' _chemical_formula_weight 356.42 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 7.529(4) _cell_length_b 20.689(12) _cell_length_c 30.469(16) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4746(5) _cell_formula_units_Z 12 _exptl_crystal_density_diffrn 1.496 _cell_measurement_temperature 302.3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(4A) 1.0064(4) 0.7870(1) 0.6012(1) 0.055(1) S(6A) 0.8500(4) 0.7992(1) 0.7669(1) 0.052(1) N(7A) 0.8891(9) 0.6827(3) 0.7294(2) 0.040(2) O(1'A) 0.8670(7) 0.4856(2) 0.6117(2) 0.040(1) O(23A) 1.0668(8) 0.3974(3) 0.6532(2) 0.048(2) C(3AA) 0.9717(11) 0.6789(4) 0.6517(2) 0.035(2) N(5A) 0.9229(9) 0.7798(3) 0.6858(2) 0.041(2) C(4A) 0.9612(11) 0.7474(3) 0.6499(3) 0.035(2) O(5'A) 0.5102(9) 0.4309(3) 0.6860(2) 0.057(2) N(1A) 0.9453(9) 0.5853(3) 0.6904(2) 0.037(2) C(3'A) 0.9069(11) 0.4223(4) 0.6741(3) 0.041(2) C(4'A) 0.7716(10) 0.4429(3) 0.6416(2) 0.038(2) C(7AA) 0.9308(11) 0.6495(4) 0.6919(3) 0.036(2) C(5'A) 0.6172(11) 0.4774(4) 0.6630(3) 0.040(2) C(S6A) 0.8059(16) 0.7457(4) 0.8116(3) 0.063(3) C(2'A) 1.0631(11) 0.4624(4) 0.6696(3) 0.039(2) O(6'A) 0.4169(8) 0.4720(3) 0.6011(2) 0.056(2) N(2A) 1.0001(9) 0.5746(3) 0.6484(2) 0.037(2) C(1'A) 1.0240(11) 0.5088(3) 0.6319(3) 0.037(2) C(3A) 1.0160(11) 0.6283(3) 0.6241(2) 0.039(2) C(6A) 0.8893(12) 0.7461(4) 0.7229(3) 0.040(2) C(6'A) 0.5056(13) 0.5144(4) 0.6305(3) 0.048(2) C(S4A) 0.9881(9) 0.8695(4) 0.6181(4) 0.072(3) S(6B) 0.8346(4) 0.7965(1) 1.1033(1) 0.057(1) S(4B) 0.8822(4) 0.7812(1) 0.9336(1) 0.058(1) N(7B) 0.8611(9) 0.6803(3) 1.0662(2) 0.042(2) C(3AB) 0.8932(11) 0.6748(3) 0.9859(2) 0.035(2) C(3B) 0.9212(11) 0.6236(4) 0.9577(3) 0.041(2) C(S6B) 0.8067(18) 0.7423(4) 1.1486(2) 0.072(4) C(4'B) 0.6757(11) 0.4438(3) 0.9746(2) 0.040(2) N(2B) 0.9208(8) 0.5707(3) 0.9822(2) 0.035(2) N(5B) 0.8631(9) 0.7764(3) 1.0200(2) 0.040(2) N(1B) 0.8967(8) 0.5819(3) 1.0262(2) 0.035(2) O(1'B) 0.7740(7) 0.4847(2) 0.9454(2) 0.037(1) C(4B) 0.8818(11) 0.7430(4) 0.9842(3) 0.039(2) O(23B) 0.9616(7) 0.3920(2) 0.9856(2) 0.051(2) O(6'B) 0.3217(8) 0.4742(3) 0.9351(2) 0.056(2) C(6'B) 0.4105(12) 0.5169(4) 0.9636(3) 0.053(3) C(3'B) 0.8080(11) 0.4196(3) 1.0076(2) 0.042(2) C(2'B) 0.9685(11) 0.4576(3) 1.0014(3) 0.042(2) C(1'B) 0.9350(11) 0.5047(4) 0.9648(3) 0.038(2) C(7AB) 0.8811(11) 0.6469(3) 1.0281(2) 0.034(2) C(6B) 0.8562(12) 0.7433(4) 1.0591(3) 0.042(2) C(5'B) 0.5220(11) 0.4800(4) 0.9965(3) 0.047(2) O(5'B) 0.4165(9) 0.4348(3) 1.0201(2) 0.063(2) C(S4B) 0.8738(18) 0.8645(4) 0.9487(3) 0.068(3) S(4C) 0.6048(4) 0.2224(1) 0.7695(1) 0.053(1) S(6C) 0.5082(4) 0.2086(1) 0.9376(1) 0.069(1) O(1'C) 0.6463(7) 0.5206(2) 0.7773(2) 0.038(1) N(5C) 0.5486(9) 0.2279(3) 0.8554(2) 0.045(2) C(6C) 0.5188(13) 0.2620(4) 0.8930(3) 0.043(2) C(7AC) 0.5155(11) 0.3576(3) 0.8605(2) 0.033(2) C(4C) 0.5620(11) 0.2610(4) 0.8189(3) 0.038(2) N(2C) 0.5058(9) 0.4329(3) 0.8139(2) 0.035(2) C(4'C) 0.7402(10) 0.5629(3) 0.8068(3) 0.038(2) N(1C) 0.4934(9) 0.4221(3) 0.8581(2) 0.037(2) N(7C) 0.5052(10) 0.3241(3) 0.8991(2) 0.044(2) C(3C) 0.5325(11) 0.3796(3) 0.7901(2) 0.040(2) C(5'C) 0.8899(11) 0.5274(4) 0.8307(3) 0.042(2) O(5'C) 0.9901(10) 0.5731(4) 0.8549(2) 0.065(2) O(23C) 0.4459(8) 0.6108(2) 0.8167(2) 0.048(2) O(6'C) 1.0983(8) 0.5347(3) 0.7708(2) 0.056(2) C(3'C) 0.6026(11) 0.5869(4) 0.8385(3) 0.042(2) C(S4C) 0.5998(14) 0.1393(4) 0.7860(3) 0.052(3) C(3AC) 0.5408(11) 0.3298(3) 0.8195(2) 0.032(2) C(1'C) 0.4865(12) 0.4991(4) 0.7961(3) 0.039(2) C(6'C) 1.0055(13) 0.4913(4) 0.7982(3) 0.049(2) C(2'C) 0.4444(11) 0.5467(4) 0.8322(3) 0.044(2) C(S6C) 0.4589(23) 0.2629(5) 0.9815(3) 0.102(5) H(5'A) .4513(88) .4101(29) .6683(3) .056(33) H(3'A) .8705(11) .4065(4) .7030(3) .096(34) H(4'A) .7280(10) .4051(3) .6255(2) .036(20) H(5'1A) .6648(11) .5081(4) .6845(3) .032(20) HS61A .7845(72) .7704(4) .8378(5) .119(42) HS62A .9063(30) .7179(17) .8161(11) .031(23) HS63A .7030(42) .7200(18) .8051(8) .089(37) H(2'A) 1.1336(11) .4756(4) .6951(3) .051(23) H(6'A) .4865(37) .4599(40) .5821(20) .104(46) H(1'A) 1.1221(11) .5079(3) .6108(3) .051(25) H(3A) 1.0496(11) .6310(3) .5948(2) .015(17) H(6'1A) .4185(13) .5402(4) .6461(3) .062(29) H(6'2A) .5809(13) .5436(4) .6139(3) .127(49) HS41A 1.0320(80) .8972(4) .5952(9) .073(30) HS42A 1.0566(72) .8762(8) .6443(12) .132(56) HS43A .8658(22) .8796(9) .6238(20) .178(69) H(3B) .9372(11) .6259(4) .9275(3) .090(36) HS61B .7042(45) .7157(18) 1.1437(8) .082(35) HS62B .7909(70) .7667(4) 1.1751(4) .036(20) HS63B .9101(35) .7154(17) 1.1513(11) .103(46) H(4'B) .6281(11) .4071(3) .9580(2) .025(17) H(6'1B) .3933(37) .4583(62) .9179(36) .264(98) H(6'2B) .3241(12) .5432(4) .9791(3) .074(29) H(6'3B) .4863(12) .5454(4) .9467(3) .075(31) H(3'B) .7709(11) .4049(3) 1.0367(2) .061(25) H(2'B) 1.0436(11) .4693(3) 1.0265(3) .091(36) H(1'B) 1.0314(11) .5024(4) .9433(3) .006(15) H(5'1B) .5719(11) .5111(4) 1.0175(3) .037(20) H(5'2B) .3388(109) .4205(47) 1.0040(12) .160(68) HS41B .8649(109) .8906(4) .9228(4) .122(42) HS42B .9798(46) .8757(10) .9645(23) .174(71) HS43B .7721(60) .8719(8) .9670(21) .114(6) H(4'C) .7894(10) .5995(3) .7904(3) .016(6) H(3C) .5433(11) .3770(3) .7598(2) .010(16) H(5'1C) .8376(11) .4962(4) .8512(3) .051(24) H(5'2C) 1.0561(103) .5929(36) .8383(6) .090(46) H(6'C) 1.0414(45) .5405(26) .7482(10) .024(21) H(3'C) .6361(11) .6025(4) .8677(3) .033(19) HS41C .6579(68) .1133(5) .7642(10) .078(30) HS42C .4787(14) .1254(8) .7891(18) .086(38) HS43C .6601(66) .1346(6) .8136(10) .079(31) H(1'C) .3919(12) .4998(4) .7741(3) .031(20) H(6'1C) 1.0898(12) .4646(4) .8140(3) .050(27) H(6'2C) .9318(3) .4632(4) .7804(3) .127(48) H(2'C) .3700(11) .5342(4) .8572(3) .023(17) HS61C .5643(31) .2862(26) .9895(17) .158(65) HS62C .4171(101) .2388(6) 1.0064(9) .124(44) HS63C .3688(74) .2928(24) .9724(9) .153(59)