2-(4-Bromophenyl)-<i>N</i>-(2,6-dimethylphenyl)acetamide
Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o2678–; doi:10.1107/S1600536812034617

data_2236263
_publ_section_title
;
 2-(4-Bromophenyl)-<i>N</i>-(2,6-dimethylphenyl)acetamide
;
_journal_coeditor_code           HB6926
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2678
_journal_paper_doi               10.1107/S1600536812034617
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 Br N O'
_chemical_formula_moiety         'C16 H16 Br N O'
_chemical_formula_sum            'C16 H16 Br N O'
_chemical_formula_weight         318.21
_chemical_name_systematic
;
2-(4-Bromophenyl)-<i>N</i>-(2,6-dimethylphenyl)acetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.138(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7146(6)
_cell_length_b                   22.999(3)
_cell_length_c                   13.5350(15)
_cell_measurement_reflns_used    1376
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      3.01
_cell_volume                     1467.3(3)
_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      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14048
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  0.8221
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0518P)^2^+0.5390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1593
_reflns_number_total             3352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6926.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236263
_cod_database_fobs_code          2236263