Structure and conformation of 5-hydroxymethyl-2'-deoxycytidine, C~10~H~15~N~3~O~5~
Li, J.; Kumar, S.V.P.; Stuart, A.L.; Delbaere, L.T.J.; Gupta, S.V.; Acta Crystallographica Section C 50 (1994) 1837–1839; doi:10.1107/S0108270194001472

data_2010228
_publ_section_title
;
 Structure and conformation of 5-hydroxymethyl-2'-deoxycytidine,
 C~10~H~15~N~3~O~5~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1837
_journal_page_last               1839
_journal_paper_doi               10.1107/S0108270194001472
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H15 N3 O5'
_chemical_formula_sum            'C10 H15 N3 O5'
_chemical_formula_weight         257.3
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.150(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.0110(4)
_cell_length_b                   13.010(3)
_cell_length_c                   8.9220(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287.0(10)
_cell_measurement_theta_max      38.30
_cell_measurement_theta_min      17.04
_cell_volume                     580.77(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2548
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      1.480
_exptl_crystal_description       rods
_exptl_crystal_size_max          0.925
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       7.03E-5
_refine_ls_extinction_method     ' Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.274
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1247
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          'see text'
_reflns_number_total             1247
_reflns_observed_criterion       'all data were used in the analysis'
_cod_data_source_file            st1089.cif
_cod_data_source_block           st1089_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        580.70(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010228