2,2,2-Trichloro-<i>N</i>-(2-methylphenyl)acetamide
B. Thimme Gowda; Jozef Kožíšek; Miroslav Tokarčík; Hartmut Fuess; Acta Crystallographica Section E 63 (2007) o2571–o2572; doi:10.1107/S1600536807018879

data_2213281
_publ_section_title
;
 2,2,2-Trichloro-<i>N</i>-(2-methylphenyl)acetamide
;
_journal_coeditor_code           DN2159
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2571
_journal_page_last               o2572
_journal_paper_doi               10.1107/S1600536807018879
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H8 Cl3 N O'
_chemical_formula_moiety         'C9 H8 Cl3 N O'
_chemical_formula_sum            'C9 H8 Cl3 N O'
_chemical_formula_weight         252.51
_chemical_name_common            N-(2-Methylphenyl)-2,2,2-Trichloroacetamide
_chemical_name_systematic
;
2,2,2-Trichloro-N-(2-methylphenyl)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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.150(2)
_cell_length_b                   10.216(2)
_cell_length_c                   10.817(2)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      57.6
_cell_measurement_theta_min      14.1
_cell_volume                     1121.6(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Stoe Stadi4 four-circle'
_diffrn_measurement_method       'profile fitted scan 2\q/\w 1/1'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.235
_refine_ls_abs_structure_details '(Flack, 1983), 396 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.19(14)
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                1257
_reflns_number_total             1683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2159.cif
_cod_data_source_block           I
_cod_original_cell_volume        1121.7(4)
_cod_database_code               2213281
_cod_database_fobs_code          2213281