4-Chloro-2-{4-[<i>p</i>-(methylsulfonyl)phenyl]-2-oxo-5-phenyl-2,3-dihydro-1,3-oxazol-3-yl}phenyl Acetate
Nancy N. Tsou; Richard G. Ball; Patrick J. Roy; Yves Leblanc; Acta Crystallographica Section C 54 (1998) 1493–1494; doi:10.1107/S0108270198003928

data_2007690
_publ_section_title
;4-Chloro-2-{4-[<i>p</i>-(methylsulfonyl)phenyl]-2-oxo-5-phenyl-2,3-dihydro-1,3-oxazol-3-yl}phenyl
 Acetate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1493
_journal_page_last               1494
_journal_paper_doi               10.1107/S0108270198003928
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H18 Cl1 N1 O6 S1'
_chemical_formula_sum            'C24 H18 Cl N O6 S'
_chemical_formula_weight         483.931
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 96.986(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4968(9)
_cell_length_b                   13.5000(10)
_cell_length_c                   15.6260(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.89
_cell_measurement_theta_min      37.09
_cell_volume                     2197.9(3)
_computing_cell_refinement       'AFC-5 system'
_computing_data_collection       'AFC-5 system'
_computing_data_reduction        'locally developed software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'locally developed software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Rigaku AFC5 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541838
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4700
_diffrn_reflns_theta_max         72.65
_diffrn_standards_decay_%        -1.0(4)
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.79
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    none
_exptl_crystal_description       'small rhomb'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.51(7)
_refine_diff_density_min         -0.32(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4253
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.8774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.128
_reflns_number_observed          3033
_reflns_number_total             4253
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1376.cif
_cod_data_source_block           bk1376
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.8774P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0762P)^2^+0.8774P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2197.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H18 Cl1 N1 O6 S1'
_cod_database_code               2007690