#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007423.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_2007423 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 980 _journal_page_last 982 _publ_section_title ; A (+-)-Cyclocytidine Analogue with a Low-anti Conformation around the Glycosyl Bond ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name ' Ohishi, Hirofumi ' ' Urata, Hidehito ' ' Akagi, Masao ' ' Tomita, Ken-ichi ' _chemical_name_common '(+-)-6,6'-Anhydro-2'-deoxy-6,6'b-dihydroxycarbacytidine' _chemical_formula_moiety 'C10 H13 N3 O4 , H2O' _chemical_formula_sum 'C10 H15 N3 O5' _chemical_formula_weight 257.25 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.870(2) _cell_length_b 20.711(2) _cell_length_c 8.5260(10) _cell_angle_alpha 90 _cell_angle_beta 100.690(10) _cell_angle_gamma 90 _cell_volume 1192.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.433 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .052 _refine_ls_wR_factor_obs .134 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_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .2077(3) .98351(10) .2974(3) .0291(5) Uani d . 1 .yes N C2 .1404(4) 1.04675(13) .2728(3) .0287(6) Uani d . 1 .yes C O2 -.0357(3) 1.05790(10) .2736(3) .0412(6) Uani d . 1 .yes O N3 .2715(3) 1.09272(10) .2478(3) .0289(5) Uani d . 1 .yes N C4 .4628(4) 1.07623(13) .2512(3) .0282(6) Uani d . 1 .yes C N4 .5854(4) 1.12307(13) .2234(3) .0363(6) Uani d . 1 .yes N C5 .5362(4) 1.01288(13) .2832(3) .0326(7) Uani d . 1 .yes C C6 .4021(4) .96839(13) .3070(3) .0287(6) Uani d . 1 .yes C C1D .0890(4) .92708(13) .3249(3) .0322(7) Uani d . 1 .yes C C2D -.0570(4) .90576(15) .1746(4) .0369(7) Uani d . 1 .yes C C3D .0651(4) .86196(13) .0846(3) .0350(7) Uani d . 1 .yes C O3D -.0519(3) .81812(10) -.0247(3) .0505(6) Uani d . 1 .yes O C4D .1972(4) .82428(14) .2193(3) .0344(7) Uani d . 1 .yes C C5D .3731(5) .7928(2) .1666(4) .0457(8) Uani d . 1 .yes C O5D .4902(4) .75700(11) .2941(3) .0567(7) Uani d . 1 .yes O C6D .2498(4) .87386(14) .3543(4) .0338(7) Uani d . 1 .yes C O6D .4363(3) .90634(9) .3416(3) .0394(5) Uani d . 1 .yes O OW .8230(4) .81124(14) .4870(4) .0622(7) Uani d . 1 .yes O H1 .546(5) 1.1619(17) .208(4) .036(9) Uiso d . 1 .yes H H2 .721(6) 1.1100(17) .235(4) .046(9) Uiso d . 1 .yes H H3 .669(5) 1.0046(16) .293(4) .046(9) Uiso d . 1 .yes H H4 .023(5) .9321(16) .422(4) .051(9) Uiso d . 1 .yes H H5 -.113(5) .9443(18) .114(5) .057(10) Uiso d . 1 .yes H H6 -.166(6) .8776(18) .208(4) .054(10) Uiso d . 1 .yes H H7 .145(5) .8900(18) .010(5) .055(10) Uiso d . 1 .yes H H8 -.010(8) .769(3) .009(7) .10(2) Uiso d . 1 .yes H H9 .121(5) .7896(17) .253(4) .046(9) Uiso d . 1 .yes H H10 .578(7) .785(2) .335(5) .078(14) Uiso d . 1 .yes H H11 .464(5) .8285(18) .118(4) .055(10) Uiso d . 1 .yes H H12 .327(6) .7626(19) .076(5) .066(11) Uiso d . 1 .yes H H13 .269(5) .8559(15) .470(4) .042(8) Uiso d . 1 .yes 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 .0229(11) .0277(12) .0366(13) .0001(9) .0048(9) .0002(9) C2 .0244(14) .0306(14) .0310(14) .0012(11) .0050(10) .0000(11) O2 .0214(11) .0382(11) .0660(15) .0033(8) .0132(9) .0026(10) N3 .0211(11) .0279(12) .0368(13) .0016(9) .0033(9) .0003(9) C4 .0232(14) .0324(14) .0290(14) -.0009(11) .0049(10) -.0043(11) N4 .0255(13) .0312(14) .053(2) .0002(11) .0099(11) .0039(11) C5 .0212(14) .032(2) .045(2) .0034(11) .0066(12) -.0039(12) C6 .0256(14) .0277(14) .0313(15) .0031(11) .0012(10) -.0040(11) C1D .0303(15) .0311(15) .036(2) -.0040(11) .0079(12) -.0006(12) C2D .031(2) .032(2) .046(2) -.0027(12) .0030(13) -.0007(13) C3D .039(2) .0270(14) .034(2) -.0013(12) -.0054(12) -.0023(11) O3D .0618(14) .0315(11) .0479(13) -.0024(10) -.0169(10) -.0053(9) C4D .042(2) .0271(15) .0320(15) -.0006(13) .0009(12) .0020(12) C5D .048(2) .039(2) .045(2) .0100(14) -.0045(14) -.0033(15) O5D .0546(14) .0328(12) .072(2) .0085(11) -.0158(12) .0014(11) C6D .034(2) .0297(15) .037(2) -.0036(12) .0038(12) .0018(12) O6D .0301(11) .0245(10) .0606(14) .0013(8) .0007(9) -.0004(9) OW .075(2) .0485(15) .059(2) .0081(13) .0013(13) .0003(13) 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 C6 . 1.359(3) yes N1 C2 . 1.392(3) yes N1 C1D . 1.469(3) yes C2 O2 . 1.233(3) yes C2 N3 . 1.354(3) yes N3 C4 . 1.353(3) yes C4 N4 . 1.334(4) yes C4 C5 . 1.414(4) yes C5 C6 . 1.345(4) yes C6 O6D . 1.330(3) yes C1D C2D . 1.539(4) yes C1D C6D . 1.548(4) yes C2D C3D . 1.534(4) yes C3D O3D . 1.436(3) yes C3D C4D . 1.538(4) yes C4D C5D . 1.513(4) yes C4D C6D . 1.535(4) yes C5D O5D . 1.433(4) yes C6D O6D . 1.469(3) yes _cod_database_code 2007423