2-(4-Chloroanilino)- and 2-(4-methoxyanilino)-1,2-diphenylethanone
Batsanov, Andrei S.; Goeta, Andrés E.; Howard, Judith A. K.; Soto, Bernardino; Au-Alvarez, Oscar; Acta Crystallographica Section C 62 (2006) o304–o306; doi:10.1107/S0108270106012881

data_2015291
_publ_section_title
;
 2-(4-Chloroanilino)- and 2-(4-methoxyanilino)-1,2-diphenylethanone
;
_journal_coeditor_code           DN3012
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o304
_journal_page_last               o306
_journal_paper_doi               10.1107/S0108270106012881
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H16 Cl N O'
_chemical_formula_moiety         'C20 H16 Cl N O'
_chemical_formula_sum            'C20 H16 Cl N O'
_chemical_formula_weight         321.79
_chemical_melting_point          436.0(10)
_chemical_name_systematic
;
2-(4-chloroaniline)-1,2-diphenylethanone
;
_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                113.470(10)
_cell_angle_beta                 100.390(10)
_cell_angle_gamma                97.290(10)
_cell_formula_units_Z            2
_cell_length_a                   5.7748(8)
_cell_length_b                   11.485(2)
_cell_length_c                   13.086(2)
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      3.16
_cell_volume                     763.8(2)
_computing_cell_refinement       'SAINT (Version 6.45A; Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Version 6.45A)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'ProteumM APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8385
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0218P)^2^+0.0976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2860
_reflns_number_total             3452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3012.cif
_cod_data_source_block           I
_cod_database_code               2015291