<i>N</i>-(3-Chloro-4-fluorophenyl)-2,2-diphenylacetamide
Praveen, A. S.; Jasinski, Jerry P.; Golen, James A.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 67 (2011) o2604–; doi:10.1107/S1600536811036075

data_2232120
_publ_section_title
;
 <i>N</i>-(3-Chloro-4-fluorophenyl)-2,2-diphenylacetamide
;
_journal_coeditor_code           YA2145
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2604
_journal_paper_doi               10.1107/S1600536811036075
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H15 Cl F N O'
_chemical_formula_moiety         'C20 H15 Cl F N O'
_chemical_formula_sum            'C20 H15 Cl F N O'
_chemical_formula_weight         339.78
_chemical_name_systematic
;
<i>N</i>-(3-Chloro-4-fluorophenyl)-2,2-diphenylacetamide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 114.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3665(17)
_cell_length_b                   10.2069(12)
_cell_length_c                   9.7774(16)
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      3.0
_cell_volume                     851.1(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffractio Xcalibur Eos Gemini'
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7456
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details 'Flack (1983), 1668 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                3265
_reflns_number_total             3794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2145.cif
_cod_data_source_block           I
_cod_original_cell_volume        851.1(2)
_cod_original_sg_symbol_Hall     'P -2yc '
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2232120
_cod_database_fobs_code          2232120