2-(4-Bromophenyl)-<i>N</i>-(3,4-difluorophenyl)acetamide
Praveen, A.S.; Yathirajan, H. S.; Jasinski, Jerry P.; Keeley, Amanda C.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 69 (2013) o900–o901; doi:10.1107/S1600536813012865

data_2237880
_publ_section_title
;
 2-(4-Bromophenyl)-<i>N</i>-(3,4-difluorophenyl)acetamide
;
_journal_coeditor_code           HG5313
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o900
_journal_page_last               o901
_journal_paper_doi               10.1107/S1600536813012865
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H10 Br F2 N O'
_chemical_formula_moiety         'C14 H10 Br F2 N O'
_chemical_formula_sum            'C14 H10 Br F2 N O'
_chemical_formula_weight         326.14
_chemical_name_systematic
;
2-(4-Bromophenyl)-<i>N</i>-(3,4-difluorophenyl)acetamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9136(3)
_cell_length_b                   6.0218(4)
_cell_length_c                   42.514(2)
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.2970
_cell_measurement_theta_min      3.1158
_cell_volume                     1257.93(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            6592
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.428
_diffrn_reflns_theta_min         4.160
_exptl_absorpt_coefficient_mu    4.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.590
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 915 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+2.6477P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2388
_reflns_number_total             2402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5313.cif
_cod_data_source_block           I
_cod_original_cell_volume        1257.96(13)
_cod_database_code               2237880
_cod_database_fobs_code          2237880
_shelx_hkl_checksum              55732
_shelx_res_checksum              94423
_shelxl_version_number           .000002012