1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]butan-1-one
Fun, Hoong-Kun; Loh, Wan-Sin; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 68 (2012) o2655–o2656; doi:10.1107/S1600536812034368

data_2236255
_publ_section_title
;
 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]butan-1-one
;
_journal_coeditor_code           HB6918
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2655
_journal_page_last               o2656
_journal_paper_doi               10.1107/S1600536812034368
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 Br F N2 O'
_chemical_formula_moiety         'C19 H18 Br F N2 O'
_chemical_formula_sum            'C19 H18 Br F N2 O'
_chemical_formula_weight         389.26
_chemical_name_systematic
;
1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-
yl]butan-1-one
;
_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                105.3540(10)
_cell_angle_beta                 98.9760(10)
_cell_angle_gamma                107.3690(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7502(3)
_cell_length_b                   10.1253(5)
_cell_length_c                   13.7792(8)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      3.14
_cell_volume                     838.01(7)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17838
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0342P)^2^+0.3618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4458
_reflns_number_total             4816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6918.cif
_cod_data_source_block           I
_cod_database_code               2236255
_cod_database_fobs_code          2236255