(<i>E</i>)-3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
Fun, Hoong-Kun; Quah, Ching Kheng; Malladi, Shridhar; Isloor, Arun M.; Shivananda, Kammasandra N.; Acta Crystallographica Section E 67 (2011) o3104–; doi:10.1107/S1600536811044424

data_2232304
_publ_section_title
;
 (<i>E</i>)-3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB6462
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3104
_journal_paper_doi               10.1107/S1600536811044424
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H15 Br Cl2 N2 O'
_chemical_formula_moiety         'C24 H15 Br Cl2 N2 O'
_chemical_formula_sum            'C24 H15 Br Cl2 N2 O'
_chemical_formula_weight         498.19
_chemical_name_systematic
;
(<i>E</i>)-3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-
(2,4-dichlorophenyl)prop-2-en-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.653(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4203(14)
_cell_length_b                   9.9357(13)
_cell_length_c                   19.656(3)
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.85
_cell_volume                     2223.0(5)
_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      296
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23842
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2743
_reflns_number_total             6480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6462.cif
_cod_data_source_block           I
_cod_original_cell_volume        2222.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232304
_cod_database_fobs_code          2232304