(<i>E</i>)-2-(2,6-Dichlorophenyl)-2-(phenylimino)acetamide
Tomura, Masaaki; Acta Crystallographica Section E 64 (2008) o170–o171; doi:10.1107/S1600536807063891

data_2217158
_publ_section_title
;
 (<i>E</i>)-2-(2,6-Dichlorophenyl)-2-(phenylimino)acetamide
;
_journal_coeditor_code           KP2151
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o170
_journal_page_last               o171
_journal_paper_doi               10.1107/S1600536807063891
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 Cl2 N2 O'
_chemical_formula_moiety         'C14 H10 Cl2 N2 O'
_chemical_formula_sum            'C14 H10 Cl2 N2 O'
_chemical_formula_weight         293.14
_chemical_melting_point          510
_chemical_name_systematic
;
(E)-2-(2,6-Dichlorophenyl)-2-(phenylimino)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
_cell_angle_alpha                102.170(3)
_cell_angle_beta                 91.795(3)
_cell_angle_gamma                102.145(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8777(2)
_cell_length_b                   9.1433(3)
_cell_length_c                   10.0217(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      42.63
_cell_measurement_theta_min      15.03
_cell_volume                     687.66(4)
_computing_cell_refinement       'CAD-4 Express Software'
_computing_data_collection       'CAD-4 Express Software (Enraf--Nonius, 1992)'
_computing_data_reduction        'teXsan (Rigaku/MSC, 2000)'
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2003) and <i>Mercury</i> (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3020
_diffrn_reflns_theta_full        74.27
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         4.53
_diffrn_standards_decay_%        0.76
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  0.8180
_exptl_absorpt_correction_T_min  0.2286
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.0156(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0796P)^2^+0.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2499
_reflns_number_total             2808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2151.cif
_cod_data_source_block           I
_cod_database_code               2217158
_cod_database_fobs_code          2217158