#------------------------------------------------------------------------------ #$Date: 2008-03-04 15:51:14 +0200 (Tue, 04 Mar 2008) $ #$Revision: 214 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001311.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_2001311 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1993 _journal_volume C49 _journal_page_first 1789 _journal_page_last 1792 _publ_section_title ; \b-Cytidine, C~9~H~13~N~3~O~5~ ; loop_ _publ_author_name 'Ward, Donald L.' _chemical_name_systematic ; 4-amino-1-\b-D-ribofuranosyl-2(1H)-pyrimidinone ; _chemical_name_common \b-cytidine _chemical_formula_moiety ? _chemical_formula_sum 'C9 H13 N3 O5' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 243.22 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' _cell_length_a 13.980(4) _cell_length_b 14.788(3) _cell_length_c 5.119(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1058.3(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.8 _cell_measurement_theta_max 9.15 _cell_measurement_temperature 296.0(10) _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max .20 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .20 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu .118 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min .97 _exptl_absorpt_correction_T_max 1.00 _diffrn_ambient_temperature 296.0(10) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71069 _diffrn_radiation_source 'normal focus Mo 2.4kW tube' _diffrn_radiation_monochromator 'graphite 002' _diffrn_measurement_device 'Rigaku MSC/AFC-6S' _diffrn_measurement_method '\q/2\q' _diffrn_reflns_number 1134 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI .0935 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_reduction_process ? _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.11 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 -2 0 0 -2 0 -1 -3 0 _reflns_number_total 1134 _reflns_number_observed 805 _reflns_observed_criterion '[I > 3\s(I)]' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all .0615 _refine_ls_R_factor_obs .0287 _refine_ls_wR_factor_all .0392 _refine_ls_wR_factor_obs .0330 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.28 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_number_reflns 805 _refine_ls_number_parameters 207 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max .00 _refine_ls_shift/esd_mean .00 _refine_diff_density_max .13 _refine_diff_density_min -.15 _refine_ls_extinction_method 'Zachariasen' _refine_ls_extinction_coef 0.11408E-05 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O oxygen .008 .006 International_tables_Vol_IV_Table_2.3.1 N nitrogen .004 .003 International_tables_Vol_IV_Table_2.3.1 C carbon .002 .002 International_tables_Vol_IV_Table_2.3.1 H hydrogen .000 .000 International_tables_Vol_IV_Table_2.3.1 ##;PROCESS (Molecular Structure Corporation, 1985) ##; ##;MITHRIL (Gilmore, 1984); DIRDIF (Beurskens, 1984) ##; 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_calc_attached_atom _atom_site_refinement_flags _atom_site_disorder_group _atom_site_type_symbol O1'a .9864(2) .60110(10) 1.2658(5) .0322 Uani d ? ? ? O O2 .9539(2) .79150(10) .7096(5) .0338 Uani d ? ? ? O O2' .7860(2) .6300(2) 1.0305(6) .0375 Uani d ? ? ? O O3' .8251(2) .4480(2) .9380(6) .0384 Uani d ? ? ? O O5' 1.0829(2) .4248(2) 1.1388(6) .0422 Uani d ? ? ? O N1 1.0374(2) .6742(2) .8809(6) .0300 Uani d ? ? ? N N3 1.1024(2) .7668(2) .5473(6) .0315 Uani d ? ? ? N N4 1.2468(2) .7338(2) .3689(8) .0473 Uani d ? ? ? N C1' .9552(2) .6566(2) 1.0589(7) .0289 Uani d ? ? ? C C2 1.0288(2) .7465(2) .7082(7) .0293 Uani d ? ? ? C C2' .8746(3) .6055(2) .9188(8) .0280 Uani d ? ? ? C C3' .9025(3) .5081(2) .9733(7) .0263 Uani d ? ? ? C C4 1.1800(2) .7130(2) .5405(8) .0335 Uani d ? ? ? C C4' .9404(3) .5125(2) 1.2503(7) .0276 Uani d ? ? ? C C5 1.1895(3) .6391(3) .7147(9) .0417 Uani d ? ? ? C C5' 1.0098(3) .4392(3) 1.3268(8) .0384 Uani d ? ? ? C C6 1.1181(3) .6225(2) .8806(9) .0382 Uani d ? ? ? C H1' .934(2) .716(2) 1.133(7) .027(8) Uiso d ? ? ? H H2'o .759(3) .587(2) 1.106(8) .040(10) Uiso d ? ? ? H H2' .877(2) .618(2) .743(7) .025(9) Uiso d ? ? ? H H3'o .850(3) .392(3) .960(10) .090(10) Uiso d ? ? ? H H3' .955(2) .495(2) .858(7) .028(9) Uiso d ? ? ? H H4a 1.296(3) .703(3) .350(10) .080(10) Uiso d ? ? ? H H4b 1.244(3) .785(3) .240(9) .080(10) Uiso d ? ? ? H H4' .887(2) .512(2) 1.363(7) .023(9) Uiso d ? ? ? H H5 1.247(2) .604(2) .706(7) .031(9) Uiso d ? ? ? H H5'o 1.061(3) .380(3) 1.011(8) .070(10) Uiso d ? ? ? H H5'a .972(2) .377(2) 1.358(8) .033(9) Uiso d ? ? ? H H5'b 1.048(3) .458(3) 1.492(8) .060(10) Uiso d ? ? ? H H6 1.117(2) .571(2) .988(7) .040(10) Uiso d ? ? ? H