2,2-Dichloro-<i>N</i>-(2,3-dimethylphenyl)acetamide
B. Thimme Gowda; Ingrid Svoboda; Sabine Foro; Helmut Paulus; Hartmut Fuess; Acta Crystallographica Section E 64 (2008) o234–o234; doi:10.1107/S1600536807064550

data_2217015
_publ_section_title
;
 2,2-Dichloro-<i>N</i>-(2,3-dimethylphenyl)acetamide
;
_journal_coeditor_code           DN2288
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o234
_journal_page_last               o234
_journal_paper_doi               10.1107/S1600536807064550
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H11 Cl2 N O'
_chemical_formula_moiety         'C10 H11 Cl2 N O'
_chemical_formula_sum            'C10 H11 Cl2 N O'
_chemical_formula_weight         232.10
_chemical_name_systematic
;
2,2-Dichloro-<i>N</i>-(2,3-dimethylphenyl)acetamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.54(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.516(8)
_cell_length_b                   4.678(2)
_cell_length_c                   22.179(9)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      18.0
_cell_volume                     2231.6(16)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1987)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia,
1997);
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Stoe STADI4 4-circle diffractometer'
_diffrn_measurement_method       'Profile fitted scans 2\q/\w=1/1'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+2.0597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                1595
_reflns_number_total             1969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2288.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217015
_cod_database_fobs_code          2217015