2-Chloro-<i>N</i>-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
Dutkiewicz, Grzegorz; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej; Acta Crystallographica Section E 66 (2010) o499–; doi:10.1107/S1600536810003375

data_2225035
_publ_section_title
;
 2-Chloro-<i>N</i>-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
;
_journal_coeditor_code           IS2519
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o499
_journal_paper_doi               10.1107/S1600536810003375
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H10 Cl3 N O2'
_chemical_formula_moiety         'C15 H10 Cl3 N O2'
_chemical_formula_sum            'C15 H10 Cl3 N O2'
_chemical_formula_weight         342.59
_chemical_name_systematic
;
2-Chloro-<i>N</i>-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.069(8)
_cell_angle_beta                 77.604(9)
_cell_angle_gamma                70.388(8)
_cell_formula_units_Z            2
_cell_length_a                   7.5776(9)
_cell_length_b                   10.1565(10)
_cell_length_c                   10.7862(12)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      75.0835
_cell_measurement_theta_min      4.3812
_cell_volume                     730.41(15)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'<i>Stereochemical Workstation Operation Manual</i> (Siemens, 1989)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (single source at offset) Atlas'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5245
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.22
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          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^)+(0.0551P)^2^+0.3949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2610
_reflns_number_total             2917
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is2519.cif
_cod_data_source_block           I
_cod_original_cell_volume        730.47(14)
_cod_database_code               2225035
_cod_database_fobs_code          2225035