1-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)pyrazol-1-yl]propan-1-one
Sankaranarayanan, Jagadis; Mandel, Sarah M.; Krause, Jeanette A.; Gudmundsdóttir, Anna D.; Acta Crystallographica Section E 63 (2007) o721–o723; doi:10.1107/S1600536807000633

data_2212425
_publ_section_title
;
 1-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)pyrazol-1-yl]propan-1-one
;
_journal_coeditor_code           YA2037
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o721
_journal_page_last               o723
_journal_paper_doi               10.1107/S1600536807000633
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H14 Cl2 N2 O'
_chemical_formula_moiety         'C18 H14 Cl2 N2 O'
_chemical_formula_sum            'C18 H14 Cl2 N2 O'
_chemical_formula_weight         345.21
_chemical_melting_point          371
_chemical_name_systematic
;
1-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)pyrazol-1-yl]propan-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1362(5)
_cell_length_b                   7.2803(2)
_cell_length_c                   11.2860(3)
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      2.9
_cell_volume                     1565.42(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT)
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_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            13291
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.3572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                3188
_reflns_number_total             3889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2037.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212425
_cod_database_fobs_code          2212425