β-Cytidine, C~9~H~13~N~3~O~5~
Ward, D. L.; Acta Crystallographica Section C 49 (1993) 1789–1792; doi:10.1107/S0108270193003464

data_2001311
_publ_section_title
;
 \b-Cytidine, C~9~H~13~N~3~O~5~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1789
_journal_page_last               1792
_journal_paper_doi               10.1107/S0108270193003464
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H13 N3 O5'
_chemical_formula_weight         243.22
_chemical_name_common            \b-cytidine
_chemical_name_systematic
;
  4-amino-1-\b-D-ribofuranosyl-2(1H)-pyrimidinone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.980(4)
_cell_length_b                   14.788(3)
_cell_length_c                   5.119(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      9.15
_cell_measurement_theta_min      7.8
_cell_volume                     1058.3(7)
_computing_cell_refinement       'REFINE (Rigaku MSC/AFC)'
_computing_data_collection       'COLLECT (Rigaku MSC/AFC)'
_computing_data_reduction
'PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  FINISH
_computing_structure_refinement  LS
_computing_structure_solution
'MITHRIL (Gilmore, 1984); DIRDIF (Beurskens, 1984)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'Rigaku MSC/AFC-6S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_source         'normal focus Mo 2.4kW tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    .0935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1134
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -1.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .118
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .97
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .13
_refine_diff_density_min         -.15
_refine_ls_extinction_coef       0.11408E-05
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     207
_refine_ls_number_reflns         805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0615
_refine_ls_R_factor_obs          .0287
_refine_ls_shift/esd_max         .00
_refine_ls_shift/esd_mean        .00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0392
_refine_ls_wR_factor_obs         .0330
_reflns_number_observed          805
_reflns_number_total             1134
_reflns_observed_criterion       '[I > 3\s(I)]'
_cod_data_source_file            ab1018.cif
_cod_data_source_block           compound[cytidine]
_cod_database_code               2001311