<i>N</i>-[1-(Benzylaminocarbonyl)-2-(4-chlorophenyl)ethyl]benzamide
Li-Rong Wen; Peng Liu; Ming Li; Acta Crystallographica Section E 63 (2007) o1212–o1214; doi:10.1107/S1600536807005429

data_2212675
_publ_section_title
;
 <i>N</i>-[1-(Benzylaminocarbonyl)-2-(4-chlorophenyl)ethyl]benzamide
;
_journal_coeditor_code           RZ2118
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1212
_journal_page_last               o1214
_journal_paper_doi               10.1107/S1600536807005429
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H19 Cl N2 O2'
_chemical_formula_moiety         'C23 H19 Cl N2 O2'
_chemical_formula_sum            'C23 H19 Cl N2 O2'
_chemical_formula_weight         390.85
_chemical_melting_point          482
_chemical_name_systematic
;
N-[1-(Benzylaminocarbonyl)-2-(4-chlorophenyl)ethyl]benzamide
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   22.513(3)
_cell_length_b                   22.513(3)
_cell_length_c                   15.529(4)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.753
_cell_measurement_theta_min      2.411
_cell_volume                     7871(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1998a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31702
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0581P)^2^+6.0719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                2640
_reflns_number_total             4077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2118.cif
_cod_data_source_block           I
_cod_original_cell_volume        7870(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2212675
_cod_database_fobs_code          2212675