The crystal structure of 4-chloro-N-(2-phenoxyphenyl)benzamide, C19H14ClNO2
Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 479–481; doi:10.1515/ncrs-2020-0567

data_8104864
_publ_section_title
;
 The crystal structure of 4-chloro-N-(2-phenoxyphenyl)benzamide,
 C19H14ClNO2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               481
_journal_paper_doi               10.1515/ncrs-2020-0567
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C19 H14 Cl N O2'
_chemical_formula_sum            'C19 H14 Cl N O2'
_chemical_formula_weight         323.76
_chemical_name_common
;
<i>para</i>-chlorobenz-<i>ortho</i>-phenoxyanilide
;
_chemical_name_systematic
;
<i>para</i>-chlorobenz-<i>ortho</i>-phenoxyanilide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXS
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.417(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.328(4)
_cell_length_b                   7.1086(12)
_cell_length_c                   11.627(2)
_cell_measurement_reflns_used    7022
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      3.06
_cell_volume                     1576.0(5)
_computing_cell_refinement       'SAINT [1]'
_computing_data_collection       'APEX2 [1]'
_computing_data_reduction        'SAINT [1]'
_computing_molecular_graphics    'ORTEP3 [3], Mercury [4]'
_computing_publication_material  'SHELXL-97 [2], PLATON [5]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13015
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7808
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;                                                              
SADABS (Bruker, 2008) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       platelet
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+1.0824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2858
_reflns_number_total             3770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0567_suppl.cif
_cod_data_source_block           g
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104864
_iucr_geom_bonds_special_details
;                                                              
<i>C<i>~g~(1) is the centroid of carbon atoms C31..C36.    

<i>C<i>~g~(2) is the centroid of carbon atoms C11..C16.              
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