3,3-Dichloro-1-(<i>p</i>-chlorophenyl)-4-(<i>p</i>-methoxyphenyl)-2-azetidinone
Kabak, Mehmet; Elerman, Yalc̨in; Güner, Vildan; Yildirir, Süleyman; Durlu, Tahsin Nuri; Acta Crystallographica Section C 55 (1999) 2115–2117; doi:10.1107/S0108270199012093

data_2009296
_publ_section_title
3,3-Dichloro-1-(<i>p</i>-chlorophenyl)-4-(<i>p</i>-methoxyphenyl)-2-azetidinone
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2115
_journal_page_last               2117
_journal_paper_doi               10.1107/S0108270199012093
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H12 Cl3 N O2'
_chemical_formula_sum            'C16 H12 Cl3 N O2'
_chemical_formula_weight         356.62
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.33(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.865(2)
_cell_length_b                   14.179(3)
_cell_length_c                   19.487(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      7.6
_cell_measurement_theta_min      3.7
_cell_volume                     1615.9(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993) and expanded with DIRDIF94
(Beurskens et al., 1994)
;
_diffrn_ambient_temperature      295.2
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3862
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        -5.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.206
_reflns_number_gt                2045
_reflns_number_total             3862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1334.cif
_cod_data_source_block           ka1334
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^2^] 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^)+(0.1P)^2^] 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        1615.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009296
_cod_database_fobs_code          2009296