1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
Fun, Hoong-Kun; Loh, Wan-Sin; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o2586–; doi:10.1107/S1600536812033351

data_2235776
_publ_section_title
;
 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
;
_journal_coeditor_code           CV5325
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2586
_journal_paper_doi               10.1107/S1600536812033351
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H14 Br F N2 O'
_chemical_formula_moiety         'C17 H14 Br F N2 O'
_chemical_formula_sum            'C17 H14 Br F N2 O'
_chemical_formula_weight         361.21
_chemical_name_systematic
;
1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-
1-yl]ethanone
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0973(5)
_cell_length_b                   12.3079(11)
_cell_length_c                   20.1432(16)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.39
_cell_measurement_theta_min      3.31
_cell_volume                     1501.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20560
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.4844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                4508
_reflns_number_total             5389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5325.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235776
_cod_database_fobs_code          2235776