3-(4-Bromophenyl)-1-(4-chlorobenzyl)-1<i>H</i>-pyrazole-5-carbaldehyde
Li, Fu-Rong; Zhang, Yu-Juan; Guo, Feng-Guang; Duan, Gui-Yun; Ge, Yan-Qing; Acta Crystallographica Section E 68 (2012) o2203–; doi:10.1107/S1600536812027298

data_2235354
_publ_section_title
;
 3-(4-Bromophenyl)-1-(4-chlorobenzyl)-1<i>H</i>-pyrazole-5-carbaldehyde
;
_journal_coeditor_code           BH2439
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2203
_journal_paper_doi               10.1107/S1600536812027298
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H12 Br Cl N2 O'
_chemical_formula_moiety         'C17 H12 Br Cl N2 O'
_chemical_formula_sum            'C17 H12 Br Cl N2 O'
_chemical_formula_weight         375.65
_chemical_name_systematic
;
3-(4-Bromophenyl)-1-(4-chlorobenzyl)-1<i>H</i>-pyrazole-5-carbaldehyde
;
_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           SHELXL97
_cell_angle_alpha                109.080(5)
_cell_angle_beta                 94.521(5)
_cell_angle_gamma                93.098(5)
_cell_formula_units_Z            2
_cell_length_a                   6.759(5)
_cell_length_b                   10.061(5)
_cell_length_c                   12.263(5)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2795
_cell_measurement_theta_min      0.8605
_cell_volume                     782.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4563
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.426
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0602P)^2^+0.0680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2410
_reflns_number_total             3151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2439.cif
_cod_data_source_block           I
_cod_database_code               2235354
_cod_database_fobs_code          2235354