data_2011980 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 660 _journal_page_last 662 _publ_section_title ; The high-anti conformation of 8-aza-1,3-dideaza-2'-deoxyadenosine ; loop_ _publ_author_name 'Seela, Frank' 'He, Yang' 'Reuter, Hans' 'Heithoff, Eva-Maria' _chemical_name_common 8-Aza-1,3dideaza-2'-deoxyadenosine _chemical_formula_moiety 'C11 H14 N4 O3' _chemical_formula_sum 'C11 H14 N4 O3' _chemical_formula_weight 250.26 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.9590(10) _cell_length_b 8.5640(10) _cell_length_c 18.734(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1116.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.489 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .1684(4) .5740(2) .40172(11) .0344(5) Uani d . 1 . . N N2 .1641(4) .6902(2) .35268(12) .0380(5) Uani d . 1 . . N N3 .1667(4) .8227(2) .38687(12) .0380(5) Uani d . 1 . . N C3A .1712(4) .7946(3) .45903(13) .0327(6) Uani d . 1 . . C C4 .1694(4) .8992(3) .51766(15) .0374(6) Uani d . 1 . . C N4 .1693(5) 1.0582(3) .50795(15) .0536(7) Uani d . 1 . . N H41 .1698 1.1195 .5443 .064 Uiso calc R 1 . . H H42 .1688 1.0965 .4655 .064 Uiso calc R 1 . . H C5 .1702(5) .8297(4) .58456(15) .0436(7) Uani d . 1 . . C H5 .1677 .8929 .6249 .052 Uiso calc R 1 . . H C6 .1749(5) .6662(4) .59312(15) .0454(7) Uani d . 1 . . C H6 .1775 .6259 .6392 .054 Uiso calc R 1 . . H C7 .1757(5) .5637(3) .53703(15) .0414(6) Uani d . 1 . . C H7 .1780 .4560 .5433 .050 Uiso calc R 1 . . H C7A .1727(4) .6334(3) .46948(14) .0334(6) Uani d . 1 . . C C1' .1507(4) .4098(3) .38316(14) .0346(6) Uani d . 1 . . C H1' .0551 .3610 .4144 .042 Uiso calc R 1 . . H C2' .0981(4) .3772(3) .30607(15) .0395(7) Uani d . 1 . . C H2'1 .1665 .4454 .2735 .047 Uiso calc R 1 . . H H2'2 -.0390 .3866 .2980 .047 Uiso calc R 1 . . H C3' .1655(4) .2092(3) .29977(15) .0366(6) Uani d . 1 B . C H3'1 .1876 .1792 .2500 .044 Uiso calc R 1 . . H O3' .0253(3) .1123(2) .33292(12) .0431(5) Uani d . 1 . . O H3' .0750 .0296 .3449 .052 Uiso calc R 1 . . H C4' .3530(4) .2106(3) .34302(14) .0351(6) Uani d . 1 . . C H4' .3638 .1119 .3692 .042 Uiso calc R 1 A 1 H O4' .3309(4) .3360(2) .39368(10) .0496(6) Uani d . 1 B . O C5'1 .5326(5) .2346(5) .3004(2) .0576(9) Uani d P .614(3) B 1 C H511 .5573 .1442 .2706 .069 Uiso calc PR .614(3) B 1 H H512 .5193 .3254 .2699 .069 Uiso calc PR .614(3) B 1 H O5'1 .6813(5) .2562(5) .3479(2) .0676(12) Uani d P .614(3) B 1 O H5'1 .7778 .2119 .3330 .081 Uiso calc PR .614(3) B 1 H C5'2 .5326(5) .2346(5) .3004(2) .0576(9) Uani d P .386(3) B 2 C H521 .6379 .2415 .3342 .069 Uiso calc PR .386(3) B 2 H H522 .5530 .1401 .2729 .069 Uiso calc PR .386(3) B 2 H O5'2 .5511(10) .3526(9) .2561(3) .070(2) Uani d P .386(3) B 2 O H5'2 .6378 .3340 .2277 .084 Uiso calc PR .386(3) B 2 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 .0411(12) .0274(10) .0346(10) .0014(12) .0009(11) .0021(9) N2 .0465(13) .0300(11) .0375(11) .0017(13) .0048(12) .0014(9) N3 .0442(12) .0298(10) .0400(11) .0007(12) .0056(12) -.0001(9) C3A .0314(12) .0286(13) .0382(13) .0008(14) .0055(13) -.0001(10) C4 .0358(13) .0331(13) .0432(14) .0008(13) .0067(14) -.0057(11) N4 .0742(19) .0317(12) .0550(14) -.0051(15) .0200(16) -.0109(11) C5 .0421(15) .0508(16) .0379(13) -.0036(17) .0042(14) -.0098(13) C6 .0491(16) .0530(17) .0340(12) .0042(17) -.0018(15) .0048(13) C7 .0450(15) .0382(14) .0409(13) .0019(16) -.0014(15) .0063(12) C7A .0315(12) .0311(13) .0376(13) .0013(13) .0032(14) -.0032(11) C1' .0393(15) .0258(12) .0388(13) .0057(12) .0000(13) .0005(11) C2' .0472(16) .0300(13) .0414(15) .0003(13) -.0140(13) .0010(12) C3' .0457(14) .0291(13) .0349(13) .0018(14) -.0047(13) -.0005(11) O3' .0392(10) .0280(10) .0620(12) -.0002(9) -.0069(10) .0026(10) C4' .0397(14) .0277(12) .0378(13) .0007(13) -.0009(12) -.0008(11) O4' .0528(12) .0494(12) .0467(11) .0215(12) -.0183(11) -.0186(10) C5'1 .0507(17) .066(2) .0564(19) -.0077(18) .0099(16) -.0066(19) O5'1 .0333(18) .082(3) .088(3) -.003(2) .003(2) -.020(3) C5'2 .0507(17) .066(2) .0564(19) -.0077(18) .0099(16) -.0066(19) O5'2 .067(5) .085(5) .058(4) .001(4) .025(4) .016(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 N2 . 1.355(3) no N1 C7A . 1.368(3) no N1 C1' . 1.454(3) yes N2 N3 . 1.303(3) no N3 C3A . 1.373(3) no C3A C7A . 1.394(3) no C3A C4 . 1.417(4) no C4 N4 . 1.374(4) no C4 C5 . 1.387(4) no N4 H41 . .8600 no N4 H42 . .8600 no C5 C6 . 1.410(4) no C5 H5 . .9300 no C6 C7 . 1.369(4) no C6 H6 . .9300 no C7 C7A . 1.399(4) no C7 H7 . .9300 no C1' O4' . 1.418(4) no C1' C2' . 1.516(4) no C1' H1' . .9800 no C2' C3' . 1.518(4) no C2' H2'1 . .9700 no C2' H2'2 . .9700 no C3' O3' . 1.423(4) no C3' C4' . 1.536(4) no C3' H3'1 . .9800 no O3' H3' . .8200 no C4' O4' . 1.442(3) no C4' C5'1 . 1.497(4) no C4' H4' . .9800 no C5'1 O5'1 . 1.378(5) no C5'1 H511 . .9700 no C5'1 H512 . .9700 no C5'2 O5'2 . 1.314(8) no C5'2 H521 . .9700 no C5'2 H522 . .9700 no O5'1 H5'1 . .8200 no O5'2 H5'2 . .8200 no