3,3-Dichloro-4-(<i>p</i>-methoxyphenyl)-1-phenyl-2-azetidinone
Ercan, F.; Ülkü, D.; Güner, V.; Acta Crystallographica Section C 52 (1996) 1779–1780; doi:10.1107/S0108270196002119

data_2005105
_publ_section_title
;
 3,3-Dichloro-4-(<i>p</i>-methoxyphenyl)-1-phenyl-2-azetidinone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1779
_journal_page_last               1780
_journal_paper_doi               10.1107/S0108270196002119
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C16 H13 Cl2 N O2'
_chemical_formula_moiety         'C16 H13 Cl2 N O2'
_chemical_formula_sum            'C16 H13 Cl2 N O2'
_chemical_formula_weight         322.19
_chemical_name_systematic
;
3,3-dichlor-4-(p-metoxyphenyl)-1-phenyl-2-azetidinone
;
_space_group_IT_number           14
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.739(3)
_cell_length_b                   14.237(2)
_cell_length_c                   18.644(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     1520.2(8)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in MolEN'
_computing_publication_material  MolEN
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'MolEN SIMPEL'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3089
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.43
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .20
_refine_diff_density_min         -.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.64
_refine_ls_hydrogen_treatment    'H atoms refined with U(H) = 1.3U~eq~(C)'
_refine_ls_number_parameters     229
_refine_ls_number_reflns         1950
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         .00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = (84.32/F)^2^ if F>=84.32, otherwise w = 1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .040
_reflns_number_observed          1950
_reflns_number_total             2666
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1057.cif
_cod_data_source_block           azetidin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = (84.32/F)^2^ if F>=84.32,
otherwise w = 1.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = (84.32/F)^2^ if F>=84.32, otherwise w = 1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005105