Ethyl 2-formamido-2-(4-iodobenzyl)-3-(4-iodophenyl)propionate and ethyl 2-(3-bromobenzyl)-3-(3-bromophenyl)-2-formamidopropionate
Lakshminarasimhan Damodharan; Vasantha Pattabhi; Manoranjan Behera; Sambasivarao Kotha; Acta Crystallographica Section C 59 (2003) o216–o218; doi:10.1107/S0108270103005183

data_2013319
_publ_section_title
;
 Ethyl 2-formamido-2-(4-iodobenzyl)-3-(4-iodophenyl)propionate and
 ethyl 2-(3-bromobenzyl)-3-(3-bromophenyl)-2-formamidopropionate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o216
_journal_page_last               o218
_journal_paper_doi               10.1107/S0108270103005183
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C19 H19 Br2 N O3'
_chemical_formula_sum            'C19 H19 Br2 N O3'
_chemical_formula_weight         469.17
_chemical_name_systematic
;
ethyl 2-formamido-2-(3-bromobenzyl)-3-(3-bromophenyl)propanoate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.431(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.380(3)
_cell_length_b                   14.867(3)
_cell_length_c                   12.525(3)
_cell_measurement_reflns_used    4648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.08
_cell_volume                     1985.8(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17080
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.5261
_exptl_absorpt_correction_T_min  0.2720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                2163
_reflns_number_total             4648
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1593.cif
_cod_data_source_block           II
_cod_original_cell_volume        1985.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013319
_cod_database_fobs_code          2013319