3-[(2<i>R</i>,3<i>R</i>)-3-(4-Dimethylaminophenyl)-2-phenyl-2,3-epithiopropanoyl]-1-phenyl-(3,5,6-tri-<i>O</i>-acetyl-1,2-dideoxy-α-<small>D</small>-glucofuranoso)[1,2-<i>d</i>]imidazolidin-2-one
Dianez, M.J.; Estrada, M.D.; Perez-Garrido, S.; Lopez-Castro, A.; Acta Crystallographica Section C 50 (1994) 442–444; doi:10.1107/S0108270193010133

data_2009538
_publ_section_title
3-[(2<i>R</i>,3<i>R</i>)-3-(4-Dimethylaminophenyl)-2-phenyl-2,3-epithiopropanoyl]-1-phenyl-(3,5,6-tri-<i>O</i>-acetyl-1,2-dideoxy-\a-<small>D</small>-glucofuranoso)[1,2-<i>d</i>]imidazolidin-2-one
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              442
_journal_page_last               444
_journal_paper_doi               10.1107/S0108270193010133
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C36 H37 N3 O9 S1'
_chemical_formula_sum            'C36 H37 N3 O9 S'
_chemical_formula_weight         687.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 115.340(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.441(4)
_cell_length_b                   16.6660(10)
_cell_length_c                   10.251(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1766.6(8)
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5067
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.325
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.033
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     442
_refine_ls_number_reflns         3259
_refine_ls_R_factor_obs          0.04
_refine_ls_shift/esd_max         0.09
_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         0.04
_reflns_number_observed          3259
_reflns_number_total             4830
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1040.cif
_cod_data_source_block           hu1040_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H37 N3 O9 S1'
_cod_database_code               2009538