data_2005217 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2076 _journal_page_last 2078 _publ_section_title ; 9-Benzyl-7-[(E)-2-butenyl]-2,3-dihydro-6-hydroxy-1,3-dimethylpyrimido [2,1-f]purine-4,8(1H,9H)-dione ; _chemical_formula_iupac 'C21 H23 N5 O3' _chemical_formula_sum 'C21 H23 N5 O3' _chemical_formula_weight 393.4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 15.754(1) _cell_length_b 19.290(1) _cell_length_c 13.205(1) _cell_angle_alpha 90 _cell_angle_beta 92.10(1) _cell_angle_gamma 90 _cell_volume 4010.2(4) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.303 _cell_measurement_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 .8263(3) -.0410(2) .1389(4) .079(1) C2 .7829(4) -.0734(3) .0521(4) .084(2) N3 .6912(3) -.0746(2) .0618(3) .079(1) C4 .6495(4) -.0194(3) .0981(4) .071(2) C5 .7038(3) .0297(3) .1479(4) .064(1) N5 .6844(3) .0887(2) .2050(3) .065(1) C6 .6091(4) .1256(3) .2138(5) .074(2) C7 .6103(4) .1841(3) .2705(5) .084(2) C8 .6892(4) .2077(3) .3205(5) .081(2) N9 .7614(3) .1657(2) .3097(3) .072(1) C9 .7582(3) .1069(3) .2530(4) .061(1) N10 .8233(3) .0650(2) .2369(3) .070(1) C10 .7872(3) .0169(3) .1723(4) .065(2) C11 .9175(5) -.0507(4) .1502(6) .125(3) C12 .6435(5) -0.1252(3) -.0002(5) .123(2) O13 .5706(3) -.0152(2) .0920(3) .095(1) O14 .5405(2) .1001(2) .1652(3) .096(1) C15 .5297(5) .2245(4) .2828(7) .121(3) C16 .4858(7) .2003(5) .3749(8) .149(3) C17 .4099(7) .1675(6) .3853(8) .160(4) C18 .3531(6) .1604(5) .2972(8) .183(4) O19 .6958(3) .2607(2) .3714(3) .104(1) C20 .8435(4) .1868(3) .3575(4) .079(2) C21 .8613(4) .1569(3) .4622(5) .081(2) C22 .8154(5) .1780(3) .5440(6) .100(2) C23 .8347(6) .1521(4) .6395(6) .113(3) C24 .8990(7) .1075(5) .6557(7) .133(3) C25 .9461(6) .0841(5) .5737(7) .132(3) C26 .9244(5) .1103(4) .4776(6) .101(2) N1' .8730(3) -0.2973(3) .5414(4) .095(2) C2' .8879(4) -0.3634(4) .5898(5) .104(2) N3' .8133(4) -0.3951(3) .6259(4) .094(2) C4' .7366(4) -0.3867(3) .5813(4) .076(2) C5' .7319(3) -0.3327(3) .5097(4) .069(1) N5' .6619(3) -0.3043(2) .4546(3) .063(1) C6' .5770(4) -0.3239(3) .4432(4) .079(2) C7' .5235(3) -0.2857(3) .3835(4) .084(2) C8' .5557(4) -0.2264(3) .3324(4) .089(2) N9' .6402(3) -0.2083(2) .3486(3) .073(1) C9' .6925(3) -0.2470(3) .4094(4) .063(2) N10' .7743(3) -0.2346(2) .4306(3) .073(1) C10' .7966(3) -0.2888(3) .4934(4) .069(1) C11' .9471(4) -0.2557(3) .5172(5) .113(2) C12' .8296(5) -0.4503(4) .6999(6) .150(3) O13' .6752(3) -0.4236(2) .6034(3) .101(1) O14' .5563(2) -0.3824(2) .4924(3) .104(1) C15' .4281(5) -0.3009(4) .3807(6) .125(3) C16' .3939(6) -0.3224(5) .2814(6) .174(4) C17' .3919(6) -0.3894(5) .2472(7) .198(5) C18' .3596(7) -0.4120(5) .1459(8) .204(5) O19' .5104(3) -0.1897(2) .2758(3) .125(2) C20' .6734(4) -0.1469(3) .2981(4) .086(2) C21' .6654(4) -.0808(3) .3610(4) .077(2) C22' .7346(5) -.0572(3) .4210(5) .104(2) C23' .7256(7) .0025(4) .4768(6) .130(3) C24' .6535(8) .0380(4) .4761(6) .131(3) C25' .5858(6) .0148(4) .4172(7) .124(3) C26' .5926(5) -.0453(4) .3600(5) .100(2) H21 .7981(4) -.0446(3) -.0150(4) .062(3) H22 .8054(4) -0.1260(3) .0453(4) .062(3) H111 .9346(4) -0.1001(3) .1184(5) .074(4) H112 .9364(4) -.0495(3) .2296(5) .074(4) H113 .9494(4) -.0097(3) .1110(5) .074(4) H121 .6860(5) -0.1656(3) -.0236(5) .118(5) H122 .6157(5) -.0998(3) -.0664(6) .118(5) H123 .5939(5) -0.1476(3) .0436(5) .118(5) H151 .4883(5) .2170(4) .2167(7) .069(4) H162 .5448(5) .2789(4) .2907(7) .069(4) H161 .5216(7) .2082(5) .4453(8) .072(5) H171 .3917(7) .1482(6) .4582(8) .111(5) H181 .2959(6) .1345(5) .3193(8) .268(7) H182 .3835(6) .1301(5) .2401(8) .268(7) H183 .3371(6) .2110(5) .2669(8) .268(7) H201 .8933(4) .1698(3) .3091(5) .062(3) H202 .8445(4) .2426(3) .3630(5) .062(3) H221 .7645(5) .2150(3) .5332(6) .072(4) H23 .7978(6) .1687(4) .7025(6) .072(5) H24 .9136(7) .0879(6) .7310(7) .091(5) H25 .9983(6) .0484(5) .5856(7) .072(5) H26 .9593(5) .0921(4) .4139(6) .063(4) H21' .9330(4) -0.3567(4) .6526(5) .072(4) H22' .9143(4) -0.3977(4) .5345(5) .072(4) H111' 1.0006(5) -0.2715(4) .5651(6) .085(3) H112' .9338(5) -0.2015(4) .5299(6) .085(3) H113' .9617(5) -0.2634(4) .4387(6) .085(3) H121' .7706(5) -0.4718(4) .7246(6) .098(6) H122' .8655(5) -0.4299(4) .7644(6) .098(6) H123' .8660(5) -0.4904(4) .6643(6) .098(6) H151' .3952(5) -0.2546(4) .4030(6) .109(4) H152' .4164(5) -0.3419(4) .4342(6) .109(4) H161' .3684(6) -0.2826(5) .2314(6) .099(6) H171' .4159(6) -0.4290(5) .2984(7) .077(8) H181' .3657(7) -0.4676(5) .1396(8) .241(8) H182' .3959(7) -0.3873(5) .0883(8) .241(8) H183' .2936(7) -0.3977(5) .1359(8) .241(8) H201' .7398(4) -0.1556(3) .2848(4) .053(3) H202' .6391(4) -0.1397(3) .2266(4) .053(3) H221' .7940(5) -.0851(3) .4224(5) .053(4) H23' .7784(7) .0203(4) .5244(6) .069(6) H24' .6480(8) .0849(4) .5201(6) .098(6) H25' .5268(6) .0435(4) .4144(7) .075(6) H26' .5384(5) -.0641(4) .3156(5) .048(4)