#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006378.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_2006378 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1099 _journal_page_last 1101 _publ_section_title ; 3,4-Etheno-5-methoxymethyl-2'-deoxycytidine ; loop_ _publ_author_name 'Audette, Gerald F.' 'Zoghaib, Wajdi M.' 'Tourigny, Guy' 'Gupta, Sagar V.' 'Delbaere, Louis T. J.' _chemical_formula_moiety 'C13 H17 N3 O5 ' _chemical_formula_sum 'C13 H17 N3 O5 ' _chemical_formula_weight 295.29 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_space_group_name_Hall 'P 2 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z -x,-y,z _cell_length_a 7.122(2) _cell_length_b 18.113(4) _cell_length_c 10.389(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1340.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.464 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .094 _refine_ls_wR_factor_obs .076 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol O52 .7417(5) .45166(9) .98658(14) .0772(17) Uij ? . O O2 .7209(4) .39692(9) 1.56920(14) .0615(15) Uij ? . O N1 .7066(3) .37860(9) 1.35115(17) .0352(13) Uij ? . N N3 .7508(4) .49514(11) 1.43407(15) .0371(14) Uij ? . N N4 .7937(4) .59822(10) 1.32184(18) .0423(15) Uij ? . N C2 .7242(5) .42000(13) 1.4608(2) .0422(18) Uij ? . C C4 .7639(4) .52692(11) 1.3134(2) .0339(15) Uij ? . C C5 .7436(5) .47974(12) 1.2053(2) .0325(16) Uij ? . C C6 .7176(5) .40834(13) 1.22948(19) .0366(16) Uij ? . C C31 .7774(7) .55205(14) 1.5217(2) .056(2) Uij ? . C C32 .8031(5) .61256(14) 1.4518(3) .056(2) Uij ? . C C51 .7506(5) .51115(13) 1.0720(2) .0424(18) Uij ? . C C53 .7525(6) .46989(14) .8548(2) .074(2) Uij ? . C C1' .6875(4) .29803(13) 1.3699(2) .0356(16) Uij ? . C C2' .5672(4) .25964(13) 1.2703(2) .0416(16) Uij ? . C C3' .7057(5) .22798(12) 1.1750(2) .0403(17) Uij ? . C C4' .8817(4) .21528(11) 1.2545(2) .0375(17) Uij ? . C C5' 1.0631(5) .22664(14) 1.1875(3) .052(2) Uij ? . C O3' .6453(3) .16072(9) 1.11947(16) .0645(14) Uij ? . O O4' .8683(3) .26522(8) 1.36281(15) .0391(11) Uij ? . O O5' 1.0798(3) .29916(9) 1.13433(15) .0524(12) Uij ? . O H6 .697 .371 1.160 .0457 Uiso ? . H H51a .871 .538 1.054 .0529 Uiso ? . H H51b .645 .547 1.060 .0529 Uiso ? . H H31 .768 .545 1.617 .0661 Uiso ? . H H32 .827 .665 1.478 .0665 Uiso ? . H H1' .633 .292 1.458 .0449 Uiso ? . H H2'a .462 .291 1.239 .0519 Uiso ? . H H2'b .499 .218 1.312 .0519 Uiso ? . H H3' .739 .264 1.107 .0503 Uiso ? . H H4' .869 .165 1.293 .0476 Uiso ? . H H5'a 1.080 .192 1.114 .0621 Uiso ? . H H5'b 1.164 .217 1.253 .0621 Uiso ? . H H3" .611 .166 1.036 .0738 Uiso ? . H H5" 1.113 .327 1.203 .0618 Uiso ? . H H53a .767 .425 .799 .0871 Uiso ? . H H53b .836 .514 .840 .0871 Uiso ? . H H53c .663 .510 .829 .0871 Uiso ? . 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 _atom_site_aniso_type_symbol O52 .172(3) .0354(10) .0243(8) -.0142(15) .0053(14) -.0018(8) O O2 .118(2) .0395(10) .0269(9) -.0135(14) .0043(13) .0040(8) O N1 .0638(19) .0195(9) .0224(10) -.0010(11) .0000(12) .0008(9) N N3 .0599(19) .0256(10) .0257(10) -.0014(14) .0013(13) -.0023(9) N N4 .067(2) .0219(10) .0378(12) -.0018(12) .0026(13) -.0029(10) N C2 .066(2) .0295(14) .0309(13) -.0016(17) .0054(18) .0016(12) C C4 .048(2) .0262(12) .0274(12) -.0001(15) .0059(16) .0016(10) C C5 .047(2) .0257(14) .0242(11) .0034(15) .0002(16) .0003(9) C C6 .058(2) .0256(12) .0256(12) .0006(15) .0015(15) -.0014(10) C C31 .106(3) .0334(15) .0297(13) -.005(2) .003(2) -.0090(12) C C32 .097(3) .0315(15) .0415(15) -.0072(19) .0057(19) -.0103(13) C C51 .070(3) .0263(13) .0307(12) -.0009(18) .0017(18) .0019(12) C C53 .139(4) .0627(19) .0213(12) -.009(2) -.001(2) .0064(12) C C1' .051(2) .0276(13) .0275(13) -.0049(15) .0063(15) .0027(11) C C2' .046(2) .0303(14) .0478(16) -.0035(15) -.0033(15) .0049(13) C C3' .066(2) .0215(13) .0328(13) -.0047(14) -.0092(16) -.0002(12) C C4' .061(2) .0200(13) .0310(13) -.0007(14) .0018(16) .0003(12) C C5' .066(3) .0339(16) .0570(18) -.0033(17) .0093(19) -.0013(14) C O3' .113(2) .0333(9) .0470(11) -.0094(12) -.0273(13) -.0117(9) O O4' .0545(15) .0327(9) .0300(9) .0025(10) -.0072(10) -.0032(8) O O5' .0825(18) .0380(10) .0366(9) -.0126(12) .0109(11) -.0013(9) O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O3' O5' ? 2_457 2.775(2) no H3" O5' ? 2_457 1.8930(10) no O5' N4 ? 4_765 2.839(2) no H5" N4 ? 4_765 1.9540(10) no O52 C51 ? ? 1.397(3) yes O52 C53 ? ? 1.410(3) yes O2 C2 ? ? 1.201(3) no N1 C2 ? ? 1.370(3) no N1 C6 ? ? 1.376(3) no N1 C1' ? ? 1.479(3) no N3 C2 ? ? 1.402(3) no N3 C4 ? ? 1.382(3) no N3 C31 ? ? 1.389(3) yes N4 C4 ? ? 1.312(3) no N4 C32 ? ? 1.377(3) yes C4 C5 ? ? 1.418(3) no C5 C6 ? ? 1.330(3) no C5 C51 ? ? 1.499(3) yes C31 C32 ? ? 1.328(4) yes C1' C2' ? ? 1.513(4) no C1' O4' ? ? 1.420(4) no C2' C3' ? ? 1.511(4) no C3' C4' ? ? 1.519(4) no C3' O3' ? ? 1.415(3) no C4' C5' ? ? 1.482(4) no C4' O4' ? ? 1.446(3) no C5' O5' ? ? 1.430(3) no