A 1,5-Diarylpyrrole Derivative
Bachechi, F.; Gavuzzo, E.; Cerreto, F.; Scalzo, M.; Acta Crystallographica Section C 51 (1995) 1431–1434; doi:10.1107/S0108270195000734

data_2003707
_publ_section_title
;
 A 1,5-Diarylpyrrole Derivative
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1431
_journal_page_last               1434
_journal_paper_doi               10.1107/S0108270195000734
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H16 Cl3 N1 O2'
_chemical_formula_sum            'C20 H16 Cl3 N O2'
_chemical_formula_weight         408.71
_chemical_name_systematic
; 1-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-3-etoxycarbonyl-
 2-methyl-pyrrole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.504(2)
_cell_length_b                   13.121(2)
_cell_length_c                   22.192(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      39.0
_cell_volume                     1892.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
TEXSAN (Molecular Structure Corporation, 1985)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       'profile data from \w-2\q'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source
;
Rigaku AFC5R diffractometer on a 12KW Rotating Anode Generator
;
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3046
_diffrn_reflns_theta_max         62.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.594
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'empirical via \y scan at \c = 90\%'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             840.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.36
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1955
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.69
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma with w = 1/[\s^2^(F)]'
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1955
_reflns_number_total             3046
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            na1117.cif
_cod_data_source_block           Bachechi
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H16 Cl3 N1 O2'
_cod_database_code               2003707