2,2,2-Tribromo-<i>N</i>-(3-methylphenyl)acetamide
Gowda, B. Thimme; Foro, Sabine; Suchetan, P. A.; Fuess, Hartmut; Acta Crystallographica Section E 65 (2009) o3242–; doi:10.1107/S160053680905048X

data_2224471
_publ_section_title
;
 2,2,2-Tribromo-<i>N</i>-(3-methylphenyl)acetamide
;
_journal_coeditor_code           TK2583
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3242
_journal_paper_doi               10.1107/S160053680905048X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H8 Br3 N O'
_chemical_formula_moiety         'C9 H8 Br3 N O'
_chemical_formula_sum            'C9 H8 Br3 N O'
_chemical_formula_weight         385.89
_chemical_name_systematic
;
2,2,2-Tribromo-<i>N</i>-(3-methylphenyl)acetamide
;
_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
_cell_angle_beta                 100.230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3600(10)
_cell_length_b                   10.2800(10)
_cell_length_c                   20.298(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      4.9
_cell_volume                     2332.7(5)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4358
_diffrn_reflns_theta_full        67.0
_diffrn_reflns_theta_max         67.0
_diffrn_reflns_theta_min         4.2
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.583
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.080
_refine_ls_shift/su_max_lt       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^)+(0.1741P)^2^+2.28P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.224
_refine_ls_wR_factor_ref         0.249
_reflns_number_gt                2939
_reflns_number_total             4147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2583.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224471
_cod_database_fobs_code          2224471