3-(4-Chlorophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
Fun, Hoong-Kun; Arshad, Suhana; Malladi, Shridhar; Selvam, R.; Isloor, Arun M.; Acta Crystallographica Section E 67 (2011) o1783–o1784; doi:10.1107/S1600536811023713

data_2230912
_publ_section_title
;
 3-(4-Chlorophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_journal_coeditor_code           WN2437
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1783
_journal_page_last               o1784
_journal_paper_doi               10.1107/S1600536811023713
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H11 Cl N2 O'
_chemical_formula_moiety         'C16 H11 Cl N2 O'
_chemical_formula_sum            'C16 H11 Cl N2 O'
_chemical_formula_weight         282.72
_chemical_name_systematic
;
3-(4-Chlorophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
;
_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                 96.5810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0429(4)
_cell_length_b                   4.85850(10)
_cell_length_c                   16.7960(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.44
_cell_volume                     1300.53(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      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26528
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.6665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3302
_reflns_number_total             3859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2437.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230912
_cod_database_fobs_code          2230912