2-(4-Bromophenyl)-<i>N</i>-(3-chloro-4-fluorophenyl)acetamide
Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o2558–; doi:10.1107/S1600536812032977

data_2235973
_publ_section_title
;
 2-(4-Bromophenyl)-<i>N</i>-(3-chloro-4-fluorophenyl)acetamide
;
_journal_coeditor_code           RZ2791
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2558
_journal_paper_doi               10.1107/S1600536812032977
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H10 Br Cl F N O'
_chemical_formula_moiety         'C14 H10 Br Cl F N O'
_chemical_formula_sum            'C14 H10 Br Cl F N O'
_chemical_formula_weight         342.59
_chemical_name_systematic
;
2-(4-Bromophenyl)-<i>N</i>-(3-chloro-4-fluorophenyl)acetamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9120(5)
_cell_length_b                   6.3131(6)
_cell_length_c                   42.517(4)
_cell_measurement_reflns_used    4232
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      3.53
_cell_volume                     1318.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            10866
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.819
_refine_ls_abs_structure_details 'Flack (1983), 1929 Friedel pairs'
_refine_ls_abs_structure_Flack   0.065(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0038P)^2^+3.9457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4358
_reflns_number_total             4737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2791.cif
_cod_data_source_block           I
_cod_database_code               2235973
_cod_database_fobs_code          2235973