1-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl]}piperidin-4-one
Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Venkatesh, M.; Acta Crystallographica Section E 66 (2010) o3233–o3234; doi:10.1107/S1600536810047215

data_2228425
_publ_section_title
;
 1-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]carbonyl]}piperidin-4-one
;
_journal_coeditor_code           IS2632
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3233
_journal_page_last               o3234
_journal_paper_doi               10.1107/S1600536810047215
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H17 Cl F N3 O2'
_chemical_formula_moiety         'C21 H17 Cl F N3 O2'
_chemical_formula_sum            'C21 H17 Cl F N3 O2'
_chemical_formula_weight         397.83
_chemical_name_systematic
;
1-{[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-
yl]carbonyl]}piperidin-4-one
;
_space_group_IT_number           1
_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                108.8370(10)
_cell_angle_beta                 104.7820(10)
_cell_angle_gamma                92.7920(10)
_cell_formula_units_Z            1
_cell_length_a                   6.0341(2)
_cell_length_b                   8.2500(3)
_cell_length_c                   10.2448(3)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      2.19
_cell_volume                     461.90(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10178
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details 'Flack (1983), 1556 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0375P)^2^+0.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                3596
_reflns_number_total             3646
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2632.cif
_cod_data_source_block           I
_cod_database_code               2228425
_cod_database_fobs_code          2228425