3,3-Dichloro-4-(4-chlorophenyl)-1-phenylazetidin-2-one
Ülkü, Dinçer; Ercan, Filiz; Güner, Vildan; Acta Crystallographica Section C 53 (1997) 1945–1947; doi:10.1107/S0108270197009748

data_2006852
_publ_section_title
;
 3,3-Dichloro-4-(4-chlorophenyl)-1-phenylazetidin-2-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1945
_journal_page_last               1947
_journal_paper_doi               10.1107/S0108270197009748
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H10 Cl3 N O'
_chemical_formula_sum            'C15 H10 Cl3 N O'
_chemical_formula_weight         326.61
_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                90.00
_cell_angle_beta                 92.335(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8656(2)
_cell_length_b                   14.0699(2)
_cell_length_c                   17.8671(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1473.32(6)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3832
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2083
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^+(0.02F)^2^+0.40]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .064
_reflns_number_observed          2083
_reflns_number_total             2573
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            mu1315.cif
_cod_data_source_block           lactam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^+(0.02F)^2^+0.40]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\sF^2^+(0.02F)^2^+0.40]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1473.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006852